Molecule SMILES: OC1CC1O
Rotational constants A, B, C (GHz): 7.51163, 5.3853, 3.80314
Dipole moment mu (Debye): 2.4925
Isotropic polarizability alpha (Bohr^3): 38.43
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 370.2795
Zero-point vibrational energy (Hartree): 0.090396
Internal energy at 0 K (Hartree): -268.251114
Internal energy at 298.15 K (Hartree): -268.245852
Enthalpy at 298.15 K (Hartree): -268.244908
Free energy at 298.15 K (Hartree): -268.278934
Heat capacity at 298.15 K (cal/mol K): 19.173
Atomization energy at 0 K (kcal/mol): -991.465475018
Atomization energy at 298.15 K (kcal/mol): -997.939485371
Atomization enthalpy at 298.15 K (kcal/mol): -1003.866935385
Atomization free energy at 298.15 K (kcal/mol): -922.662250713