Molecule SMILES: CCC1CC(O)C1O
Rotational constants A, B, C (GHz): 3.86468, 1.29998, 1.1086
Dipole moment mu (Debye): 1.1447
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1134.5595
Zero-point vibrational energy (Hartree): 0.176225
Internal energy at 0 K (Hartree): -386.130021
Internal energy at 298.15 K (Hartree): -386.120985
Enthalpy at 298.15 K (Hartree): -386.120041
Free energy at 298.15 K (Hartree): -386.163659
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1830.4155150951
Atomization energy at 298.15 K (kcal/mol): -1842.5201637051
Atomization enthalpy at 298.15 K (kcal/mol): -1853.782695237
Atomization free energy at 298.15 K (kcal/mol): -1697.7688976211