Molecule SMILES: OC1CN=COC2CC12
Rotational constants A, B, C (GHz): 2.37411, 1.92683, 1.41544
Dipole moment mu (Debye): 2.1169
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 964.2728
Zero-point vibrational energy (Hartree): 0.149109
Internal energy at 0 K (Hartree): -439.064489
Internal energy at 298.15 K (Hartree): -439.05682
Enthalpy at 298.15 K (Hartree): -439.055875
Free energy at 298.15 K (Hartree): -439.09634
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1737.183992929
Atomization energy at 298.15 K (kcal/mol): -1748.369340854
Atomization enthalpy at 298.15 K (kcal/mol): -1758.444625358
Atomization free energy at 298.15 K (kcal/mol): -1614.037234206