Molecule SMILES: CC1(O)CC1CCCO
Rotational constants A, B, C (GHz): 4.42141, 0.58151, 0.55853
Dipole moment mu (Debye): 2.0195
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 2031.8748
Zero-point vibrational energy (Hartree): 0.202901
Internal energy at 0 K (Hartree): -425.409165
Internal energy at 298.15 K (Hartree): -425.398126
Enthalpy at 298.15 K (Hartree): -425.397182
Free energy at 298.15 K (Hartree): -425.445887
Heat capacity at 298.15 K (cal/mol K): 40.13
Atomization energy at 0 K (kcal/mol): -2101.390216529
Atomization energy at 298.15 K (kcal/mol): -2114.9042503531
Atomization enthalpy at 298.15 K (kcal/mol): -2127.945142391
Atomization free energy at 298.15 K (kcal/mol): -1948.1807566341