Molecule SMILES: O=C1CNC2CC1C=C2
Rotational constants A, B, C (GHz): 2.71708, 1.79418, 1.47493
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 942.1452
Zero-point vibrational energy (Hartree): 0.151265
Internal energy at 0 K (Hartree): -401.966944
Internal energy at 298.15 K (Hartree): -401.95999
Enthalpy at 298.15 K (Hartree): -401.959046
Free energy at 298.15 K (Hartree): -401.998182
Heat capacity at 298.15 K (cal/mol K): 28.406
Atomization energy at 0 K (kcal/mol): -1812.649480287
Atomization energy at 298.15 K (kcal/mol): -1824.2841246561
Atomization enthalpy at 298.15 K (kcal/mol): -1834.360036669
Atomization free energy at 298.15 K (kcal/mol): -1689.374082219