Molecule SMILES: [O-]C(=O)C1C2C[NH+]1C2
Rotational constants A, B, C (GHz): 4.58178, 1.70074, 1.50848
Dipole moment mu (Debye): 10.3473
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 841.676
Zero-point vibrational energy (Hartree): 0.120519
Internal energy at 0 K (Hartree): -399.712852
Internal energy at 298.15 K (Hartree): -399.706286
Enthalpy at 298.15 K (Hartree): -399.705342
Free energy at 298.15 K (Hartree): -399.744109
Heat capacity at 298.15 K (cal/mol K): 24.678
Atomization energy at 0 K (kcal/mol): -1420.7192815581
Atomization energy at 298.15 K (kcal/mol): -1429.930486169
Atomization enthalpy at 298.15 K (kcal/mol): -1438.228037676
Atomization free energy at 298.15 K (kcal/mol): -1319.697862666