Molecule SMILES: CC1(COC1=O)C
Rotational constants A, B, C (GHz): 3.50696, 2.57633, 2.22623
Dipole moment mu (Debye): 3.9969
Isotropic polarizability alpha (Bohr^3): 56.57
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 686.7649
Zero-point vibrational energy (Hartree): 0.124338
Internal energy at 0 K (Hartree): -345.689766
Internal energy at 298.15 K (Hartree): -345.682556
Enthalpy at 298.15 K (Hartree): -345.681612
Free energy at 298.15 K (Hartree): -345.720707
Heat capacity at 298.15 K (cal/mol K): 25.972
Atomization energy at 0 K (kcal/mol): -1458.6848310761
Atomization energy at 298.15 K (kcal/mol): -1467.491919891
Atomization enthalpy at 298.15 K (kcal/mol): -1475.790098907
Atomization free energy at 298.15 K (kcal/mol): -1360.214863778