Molecule SMILES: COCC(O)C1CC1O
Rotational constants A, B, C (GHz): 1.77219, 1.55648, 0.96286
Dipole moment mu (Debye): 1.4999
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1284.0317
Zero-point vibrational energy (Hartree): 0.180996
Internal energy at 0 K (Hartree): -461.319433
Internal energy at 298.15 K (Hartree): -461.309342
Enthalpy at 298.15 K (Hartree): -461.308398
Free energy at 298.15 K (Hartree): -461.35518
Heat capacity at 298.15 K (cal/mol K): 36.971
Atomization energy at 0 K (kcal/mol): -1908.7493460921
Atomization energy at 298.15 K (kcal/mol): -1921.0805254511
Atomization enthalpy at 298.15 K (kcal/mol): -1932.9354254791
Atomization free energy at 298.15 K (kcal/mol): -1768.0430030221