Molecule SMILES: [O-]C(=O)C1CC2C[NH+]1C2
Rotational constants A, B, C (GHz): 3.38103, 1.4277, 1.22558
Dipole moment mu (Debye): 10.1231
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1035.4018
Zero-point vibrational energy (Hartree): 0.150788
Internal energy at 0 K (Hartree): -439.057642
Internal energy at 298.15 K (Hartree): -439.050451
Enthalpy at 298.15 K (Hartree): -439.049507
Free energy at 298.15 K (Hartree): -439.089798
Heat capacity at 298.15 K (cal/mol K): 28.192
Atomization energy at 0 K (kcal/mol): -1732.8874388061
Atomization energy at 298.15 K (kcal/mol): -1744.3727360331
Atomization enthalpy at 298.15 K (kcal/mol): -1754.448648046
Atomization free energy at 298.15 K (kcal/mol): -1609.932070328