Molecule SMILES: CC1CCCC(O)C1O
Rotational constants A, B, C (GHz): 2.22413, 1.49073, 1.05659
Dipole moment mu (Debye): 2.1573
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1233.1439
Zero-point vibrational energy (Hartree): 0.206988
Internal energy at 0 K (Hartree): -425.45384
Internal energy at 298.15 K (Hartree): -425.444535
Enthalpy at 298.15 K (Hartree): -425.44359
Free energy at 298.15 K (Hartree): -425.487071
Heat capacity at 298.15 K (cal/mol K): 36.92
Atomization energy at 0 K (kcal/mol): -2129.4241811041
Atomization energy at 298.15 K (kcal/mol): -2144.0263155341
Atomization enthalpy at 298.15 K (kcal/mol): -2157.066580063
Atomization free energy at 298.15 K (kcal/mol): -1974.0240872901