Molecule SMILES: CC1CC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.85212, 1.5147, 1.08422
Dipole moment mu (Debye): 4.1836
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1129.5972
Zero-point vibrational energy (Hartree): 0.160173
Internal energy at 0 K (Hartree): -423.059767
Internal energy at 298.15 K (Hartree): -423.051687
Enthalpy at 298.15 K (Hartree): -423.050743
Free energy at 298.15 K (Hartree): -423.092416
Heat capacity at 298.15 K (cal/mol K): 31.318
Atomization energy at 0 K (kcal/mol): -1882.8250667751
Atomization energy at 298.15 K (kcal/mol): -1894.6416887541
Atomization enthalpy at 298.15 K (kcal/mol): -1905.3105967721
Atomization free energy at 298.15 K (kcal/mol): -1753.8016862671