Molecule SMILES: COC12C3CC1CC23O
Rotational constants A, B, C (GHz): 2.41702, 1.63129, 1.27354
Dipole moment mu (Debye): 1.9405
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1072.8965
Zero-point vibrational energy (Hartree): 0.158429
Internal energy at 0 K (Hartree): -422.95138
Internal energy at 298.15 K (Hartree): -422.942971
Enthalpy at 298.15 K (Hartree): -422.942027
Free energy at 298.15 K (Hartree): -422.984205
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1814.811248792
Atomization energy at 298.15 K (kcal/mol): -1826.42142031
Atomization enthalpy at 298.15 K (kcal/mol): -1837.090328328
Atomization free energy at 298.15 K (kcal/mol): -1685.8983098681