Molecule SMILES: O=CC12CN(C1)CC=C2
Rotational constants A, B, C (GHz): 3.57015, 1.40217, 1.20452
Dipole moment mu (Debye): 2.8679
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0327
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1048.6071
Zero-point vibrational energy (Hartree): 0.148743
Internal energy at 0 K (Hartree): -401.922118
Internal energy at 298.15 K (Hartree): -401.914671
Enthalpy at 298.15 K (Hartree): -401.913727
Free energy at 298.15 K (Hartree): -401.954117
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1784.520761853
Atomization energy at 298.15 K (kcal/mol): -1795.846044285
Atomization enthalpy at 298.15 K (kcal/mol): -1805.921956298
Atomization free energy at 298.15 K (kcal/mol): -1661.7228981341