Molecule SMILES: CC1CC1C(O)CCO
Rotational constants A, B, C (GHz): 3.45458, 0.73596, 0.66482
Dipole moment mu (Debye): 0.342
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 1762.7923
Zero-point vibrational energy (Hartree): 0.20351
Internal energy at 0 K (Hartree): -425.407314
Internal energy at 298.15 K (Hartree): -425.396237
Enthalpy at 298.15 K (Hartree): -425.395293
Free energy at 298.15 K (Hartree): -425.444128
Heat capacity at 298.15 K (cal/mol K): 39.783
Atomization energy at 0 K (kcal/mol): -2100.2286973701
Atomization energy at 298.15 K (kcal/mol): -2113.7188858521
Atomization enthalpy at 298.15 K (kcal/mol): -2126.75977789
Atomization free energy at 298.15 K (kcal/mol): -1947.076968303