Molecule SMILES: CCC12CC(O1)C2O
Rotational constants A, B, C (GHz): 3.42178, 1.74478, 1.45708
Dipole moment mu (Debye): 1.689
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 932.2552
Zero-point vibrational energy (Hartree): 0.153063
Internal energy at 0 K (Hartree): -384.880709
Internal energy at 298.15 K (Hartree): -384.872995
Enthalpy at 298.15 K (Hartree): -384.872051
Free energy at 298.15 K (Hartree): -384.912714
Heat capacity at 298.15 K (cal/mol K): 29.722
Atomization energy at 0 K (kcal/mol): -1674.3126112011
Atomization energy at 298.15 K (kcal/mol): -1685.4697212211
Atomization enthalpy at 298.15 K (kcal/mol): -1695.546260743
Atomization free energy at 298.15 K (kcal/mol): -1554.0122333021