Molecule SMILES: O=C1C=C2CCN3C1C23
Rotational constants A, B, C (GHz): 3.44553, 1.67306, 1.42926
Dipole moment mu (Debye): 3.6727
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0676
HOMO-LUMO gap (Hartree): 0.1684
Electronic spatial extent r2 (Bohr^2): 917.2062
Zero-point vibrational energy (Hartree): 0.126719
Internal energy at 0 K (Hartree): -400.70765
Internal energy at 298.15 K (Hartree): -400.701273
Enthalpy at 298.15 K (Hartree): -400.700329
Free energy at 298.15 K (Hartree): -400.738262
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1650.2827815551
Atomization energy at 298.15 K (kcal/mol): -1660.502393129
Atomization enthalpy at 298.15 K (kcal/mol): -1669.392313132
Atomization free energy at 298.15 K (kcal/mol): -1539.9855246251