Molecule SMILES: COC12CC1C(O)C2
Rotational constants A, B, C (GHz): 5.12054, 1.34592, 1.2456
Dipole moment mu (Debye): 1.5926
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1018.1785
Zero-point vibrational energy (Hartree): 0.152683
Internal energy at 0 K (Hartree): -384.89226
Internal energy at 298.15 K (Hartree): -384.884094
Enthalpy at 298.15 K (Hartree): -384.88315
Free energy at 298.15 K (Hartree): -384.924739
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1681.5609676601
Atomization energy at 298.15 K (kcal/mol): -1692.4344436121
Atomization enthalpy at 298.15 K (kcal/mol): -1702.510983134
Atomization free energy at 298.15 K (kcal/mol): -1561.558029027