Molecule SMILES: O=CC1CC2CC2CO1
Rotational constants A, B, C (GHz): 3.4869, 1.19655, 0.9905
Dipole moment mu (Debye): 2.8617
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1204.7901
Zero-point vibrational energy (Hartree): 0.159887
Internal energy at 0 K (Hartree): -423.025045
Internal energy at 298.15 K (Hartree): -423.016976
Enthalpy at 298.15 K (Hartree): -423.016032
Free energy at 298.15 K (Hartree): -423.058215
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1861.036699277
Atomization energy at 298.15 K (kcal/mol): -1872.860223855
Atomization enthalpy at 298.15 K (kcal/mol): -1883.529131873
Atomization free energy at 298.15 K (kcal/mol): -1732.3402509581