Molecule SMILES: OCCC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.21641, 0.95223, 0.71067
Dipole moment mu (Debye): 1.5267
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1605.265
Zero-point vibrational energy (Hartree): 0.180052
Internal energy at 0 K (Hartree): -424.214432
Internal energy at 298.15 K (Hartree): -424.203983
Enthalpy at 298.15 K (Hartree): -424.203038
Free energy at 298.15 K (Hartree): -424.251386
Heat capacity at 298.15 K (cal/mol K): 36.587
Atomization energy at 0 K (kcal/mol): -1979.536126346
Atomization energy at 298.15 K (kcal/mol): -1991.643284992
Atomization enthalpy at 298.15 K (kcal/mol): -2003.497557511
Atomization free energy at 298.15 K (kcal/mol): -1839.8432103111