Molecule SMILES: OC1C2CC1C2CC=O
Rotational constants A, B, C (GHz): 4.1019, 0.86205, 0.81198
Dipole moment mu (Debye): 2.5701
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1427.5334
Zero-point vibrational energy (Hartree): 0.158462
Internal energy at 0 K (Hartree): -422.973148
Internal energy at 298.15 K (Hartree): -422.96456
Enthalpy at 298.15 K (Hartree): -422.963616
Free energy at 298.15 K (Hartree): -423.007605
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1828.4708647041
Atomization energy at 298.15 K (kcal/mol): -1839.968712111
Atomization enthalpy at 298.15 K (kcal/mol): -1850.637620129
Atomization free energy at 298.15 K (kcal/mol): -1700.5820204681