Molecule SMILES: [NH3+]C1C2COC12C([O-])=O
Rotational constants A, B, C (GHz): 2.74893, 1.41511, 1.17847
Dipole moment mu (Debye): 5.1509
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1067.7125
Zero-point vibrational energy (Hartree): 0.124546
Internal energy at 0 K (Hartree): -475.002975
Internal energy at 298.15 K (Hartree): -474.994846
Enthalpy at 298.15 K (Hartree): -474.993902
Free energy at 298.15 K (Hartree): -475.035824
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1562.2501714541
Atomization energy at 298.15 K (kcal/mol): -1571.3691322421
Atomization enthalpy at 298.15 K (kcal/mol): -1580.2590522451
Atomization free energy at 298.15 K (kcal/mol): -1452.8446048131