Molecule SMILES: OC12C[NH2+]C1C2C([O-])=O
Rotational constants A, B, C (GHz): 2.66612, 1.46968, 1.13699
Dipole moment mu (Debye): 5.171
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1063.6021
Zero-point vibrational energy (Hartree): 0.12475
Internal energy at 0 K (Hartree): -475.003634
Internal energy at 298.15 K (Hartree): -474.995849
Enthalpy at 298.15 K (Hartree): -474.994905
Free energy at 298.15 K (Hartree): -475.036007
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1562.6636998851
Atomization energy at 298.15 K (kcal/mol): -1571.9985237691
Atomization enthalpy at 298.15 K (kcal/mol): -1580.888443772
Atomization free energy at 298.15 K (kcal/mol): -1452.95943896