Molecule SMILES: CC1OC(=O)C1C
Rotational constants A, B, C (GHz): 3.84376, 2.57461, 1.76901
Dipole moment mu (Debye): 4.1896
Isotropic polarizability alpha (Bohr^3): 56.78
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 732.6435
Zero-point vibrational energy (Hartree): 0.124405
Internal energy at 0 K (Hartree): -345.693035
Internal energy at 298.15 K (Hartree): -345.685824
Enthalpy at 298.15 K (Hartree): -345.68488
Free energy at 298.15 K (Hartree): -345.724222
Heat capacity at 298.15 K (cal/mol K): 25.78
Atomization energy at 0 K (kcal/mol): -1460.7361579971
Atomization energy at 298.15 K (kcal/mol): -1469.542619303
Atomization enthalpy at 298.15 K (kcal/mol): -1477.840798319
Atomization free energy at 298.15 K (kcal/mol): -1362.420557913