Molecule SMILES: CC1CC(O)COCO1
Rotational constants A, B, C (GHz): 2.31833, 1.50269, 1.1219
Dipole moment mu (Debye): 2.6891
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1170.4623
Zero-point vibrational energy (Hartree): 0.183374
Internal energy at 0 K (Hartree): -461.364256
Internal energy at 298.15 K (Hartree): -461.355378
Enthalpy at 298.15 K (Hartree): -461.354433
Free energy at 298.15 K (Hartree): -461.397823
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1936.8761819991
Atomization energy at 298.15 K (kcal/mol): -1949.968529775
Atomization enthalpy at 298.15 K (kcal/mol): -1961.822802294
Atomization free energy at 298.15 K (kcal/mol): -1794.801869309