Molecule SMILES: OCC(CO)C1CC1O
Rotational constants A, B, C (GHz): 2.47425, 1.03677, 0.82654
Dipole moment mu (Debye): 3.5265
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1431.1131
Zero-point vibrational energy (Hartree): 0.181536
Internal energy at 0 K (Hartree): -461.331367
Internal energy at 298.15 K (Hartree): -461.321314
Enthalpy at 298.15 K (Hartree): -461.32037
Free energy at 298.15 K (Hartree): -461.366579
Heat capacity at 298.15 K (cal/mol K): 37.311
Atomization energy at 0 K (kcal/mol): -1916.2380384981
Atomization energy at 298.15 K (kcal/mol): -1928.593063199
Atomization enthalpy at 298.15 K (kcal/mol): -1940.447963227
Atomization free energy at 298.15 K (kcal/mol): -1775.195978113