Molecule SMILES: [NH3+]C[C-]1OC(=O)C=C1
Rotational constants A, B, C (GHz): 2.74137, 1.46037, 0.95759
Dipole moment mu (Debye): 2.6851
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0743
HOMO-LUMO gap (Hartree): 0.1739
Electronic spatial extent r2 (Bohr^2): 1175.5207
Zero-point vibrational energy (Hartree): 0.115664
Internal energy at 0 K (Hartree): -399.838282
Internal energy at 298.15 K (Hartree): -399.828792
Enthalpy at 298.15 K (Hartree): -399.827848
Free energy at 298.15 K (Hartree): -399.873682
Heat capacity at 298.15 K (cal/mol K): 31.982
Atomization energy at 0 K (kcal/mol): -1499.427735428
Atomization energy at 298.15 K (kcal/mol): -1506.8041037231
Atomization enthalpy at 298.15 K (kcal/mol): -1515.1016552301
Atomization free energy at 298.15 K (kcal/mol): -1401.006086323