Molecule SMILES: O=C1NC2CC1C=C2
Rotational constants A, B, C (GHz): 3.7951, 2.24944, 2.05087
Dipole moment mu (Debye): 3.5932
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 716.2888
Zero-point vibrational energy (Hartree): 0.122585
Internal energy at 0 K (Hartree): -362.692861
Internal energy at 298.15 K (Hartree): -362.687179
Enthalpy at 298.15 K (Hartree): -362.686235
Free energy at 298.15 K (Hartree): -362.722351
Heat capacity at 298.15 K (cal/mol K): 23.661
Atomization energy at 0 K (kcal/mol): -1544.850601902
Atomization energy at 298.15 K (kcal/mol): -1554.617151978
Atomization enthalpy at 298.15 K (kcal/mol): -1562.914703485
Atomization free energy at 298.15 K (kcal/mol): -1442.976398279