Molecule SMILES: OC1C2OCC2CC1=O
Rotational constants A, B, C (GHz): 2.42834, 1.80083, 1.30587
Dipole moment mu (Debye): 4.187
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 989.3677
Zero-point vibrational energy (Hartree): 0.136581
Internal energy at 0 K (Hartree): -458.965036
Internal energy at 298.15 K (Hartree): -458.95733
Enthalpy at 298.15 K (Hartree): -458.956386
Free energy at 298.15 K (Hartree): -458.997627
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1687.0472788471
Atomization energy at 298.15 K (kcal/mol): -1697.3208561951
Atomization enthalpy at 298.15 K (kcal/mol): -1706.803772203
Atomization free energy at 298.15 K (kcal/mol): -1571.102440917