Molecule SMILES: OCCC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.05548, 0.91008, 0.83441
Dipole moment mu (Debye): 1.2006
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1439.8574
Zero-point vibrational energy (Hartree): 0.18304
Internal energy at 0 K (Hartree): -387.083683
Internal energy at 298.15 K (Hartree): -387.074842
Enthalpy at 298.15 K (Hartree): -387.073898
Free energy at 298.15 K (Hartree): -387.117457
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -2034.1658048681
Atomization energy at 298.15 K (kcal/mol): -2047.282625495
Atomization enthalpy at 298.15 K (kcal/mol): -2059.137525523
Atomization free energy at 298.15 K (kcal/mol): -1892.733433885