Molecule SMILES: OCC(O)CCC1CC1
Rotational constants A, B, C (GHz): 4.94702, 0.57361, 0.5377
Dipole moment mu (Debye): 2.4033
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 2075.5675
Zero-point vibrational energy (Hartree): 0.204682
Internal energy at 0 K (Hartree): -425.409494
Internal energy at 298.15 K (Hartree): -425.399084
Enthalpy at 298.15 K (Hartree): -425.398139
Free energy at 298.15 K (Hartree): -425.445885
Heat capacity at 298.15 K (cal/mol K): 38.29
Atomization energy at 0 K (kcal/mol): -2101.5966669901
Atomization energy at 298.15 K (kcal/mol): -2115.505403975
Atomization enthalpy at 298.15 K (kcal/mol): -2128.545668504
Atomization free energy at 298.15 K (kcal/mol): -1948.179501616