Molecule SMILES: O=C1[CH-][NH+]2CCC2=C1
Rotational constants A, B, C (GHz): 5.55503, 1.66459, 1.37508
Dipole moment mu (Debye): 8.1731
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.1685
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1449
Electronic spatial extent r2 (Bohr^2): 871.2701
Zero-point vibrational energy (Hartree): 0.120238
Internal energy at 0 K (Hartree): -362.595893
Internal energy at 298.15 K (Hartree): -362.589498
Enthalpy at 298.15 K (Hartree): -362.588554
Free energy at 298.15 K (Hartree): -362.62622
Heat capacity at 298.15 K (cal/mol K): 25.379
Atomization energy at 0 K (kcal/mol): -1484.00230919
Atomization energy at 298.15 K (kcal/mol): -1493.3214453491
Atomization enthalpy at 298.15 K (kcal/mol): -1501.618996856
Atomization free energy at 298.15 K (kcal/mol): -1382.6533306