Molecule SMILES: CC1COC(C=O)C1C
Rotational constants A, B, C (GHz): 1.91307, 1.60632, 1.38669
Dipole moment mu (Debye): 3.1032
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1110.964
Zero-point vibrational energy (Hartree): 0.181792
Internal energy at 0 K (Hartree): -424.240926
Internal energy at 298.15 K (Hartree): -424.23154
Enthalpy at 298.15 K (Hartree): -424.230596
Free energy at 298.15 K (Hartree): -424.275313
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -1996.1613497921
Atomization energy at 298.15 K (kcal/mol): -2008.935550505
Atomization enthalpy at 298.15 K (kcal/mol): -2020.790450533
Atomization free energy at 298.15 K (kcal/mol): -1854.857618154