Molecule SMILES: CCC12CCC(O1)C2=O
Rotational constants A, B, C (GHz): 2.58323, 1.56009, 1.2792
Dipole moment mu (Debye): 2.3577
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1077.1728
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -423.028941
Internal energy at 298.15 K (Hartree): -423.020561
Enthalpy at 298.15 K (Hartree): -423.019617
Free energy at 298.15 K (Hartree): -423.061952
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1863.481474341
Atomization energy at 298.15 K (kcal/mol): -1875.1098436201
Atomization enthalpy at 298.15 K (kcal/mol): -1885.778751638
Atomization free energy at 298.15 K (kcal/mol): -1734.6852520911