Molecule SMILES: OC1CC1(O)C1CCO1
Rotational constants A, B, C (GHz): 2.884, 1.18054, 1.11637
Dipole moment mu (Debye): 2.8339
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1185.6845
Zero-point vibrational energy (Hartree): 0.157833
Internal energy at 0 K (Hartree): -460.11332
Internal energy at 298.15 K (Hartree): -460.104282
Enthalpy at 298.15 K (Hartree): -460.103338
Free energy at 298.15 K (Hartree): -460.147427
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1779.7542034891
Atomization energy at 298.15 K (kcal/mol): -1790.969044337
Atomization enthalpy at 298.15 K (kcal/mol): -1801.637952355
Atomization free energy at 298.15 K (kcal/mol): -1651.389707431