Molecule SMILES: CC1CCC(O)CO1
Rotational constants A, B, C (GHz): 3.4023, 1.64998, 1.41365
Dipole moment mu (Debye): 1.8827
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 975.9177
Zero-point vibrational energy (Hartree): 0.178446
Internal energy at 0 K (Hartree): -386.157319
Internal energy at 298.15 K (Hartree): -386.149427
Enthalpy at 298.15 K (Hartree): -386.148483
Free energy at 298.15 K (Hartree): -386.18909
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1847.545255777
Atomization energy at 298.15 K (kcal/mol): -1860.3677746831
Atomization enthalpy at 298.15 K (kcal/mol): -1871.630306215
Atomization free energy at 298.15 K (kcal/mol): -1713.7270790001