Molecule SMILES: OCC1CC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.33069, 0.93965, 0.87305
Dipole moment mu (Debye): 1.9046
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1417.4786
Zero-point vibrational energy (Hartree): 0.180965
Internal energy at 0 K (Hartree): -424.182281
Internal energy at 298.15 K (Hartree): -424.172508
Enthalpy at 298.15 K (Hartree): -424.171564
Free energy at 298.15 K (Hartree): -424.21727
Heat capacity at 298.15 K (cal/mol K): 36.761
Atomization energy at 0 K (kcal/mol): -1959.3610844871
Atomization energy at 298.15 K (kcal/mol): -1971.892439217
Atomization enthalpy at 298.15 K (kcal/mol): -1983.747339245
Atomization free energy at 298.15 K (kcal/mol): -1818.4351132671