Molecule SMILES: OC1C2(O)C3CC3C12O
Rotational constants A, B, C (GHz): 1.84748, 1.66836, 1.65961
Dipole moment mu (Debye): 0.5117
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 995.2258
Zero-point vibrational energy (Hartree): 0.13327
Internal energy at 0 K (Hartree): -458.863779
Internal energy at 298.15 K (Hartree): -458.85509
Enthalpy at 298.15 K (Hartree): -458.854146
Free energy at 298.15 K (Hartree): -458.89638
Heat capacity at 298.15 K (cal/mol K): 33.801
Atomization energy at 0 K (kcal/mol): -1623.5076000341
Atomization energy at 298.15 K (kcal/mol): -1633.164336035
Atomization enthalpy at 298.15 K (kcal/mol): -1642.647252043
Atomization free energy at 298.15 K (kcal/mol): -1507.5690371941