Molecule SMILES: CC1CC2OC2CC1=O
Rotational constants A, B, C (GHz): 2.60961, 1.5592, 1.13974
Dipole moment mu (Debye): 3.6141
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1108.2708
Zero-point vibrational energy (Hartree): 0.159662
Internal energy at 0 K (Hartree): -423.04688
Internal energy at 298.15 K (Hartree): -423.038651
Enthalpy at 298.15 K (Hartree): -423.037707
Free energy at 298.15 K (Hartree): -423.079873
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1874.7383582921
Atomization energy at 298.15 K (kcal/mol): -1886.4614814301
Atomization enthalpy at 298.15 K (kcal/mol): -1897.1303894481
Atomization free energy at 298.15 K (kcal/mol): -1745.9308408801