Molecule SMILES: COC1(CC=O)CC1C
Rotational constants A, B, C (GHz): 2.27449, 1.14614, 0.97877
Dipole moment mu (Debye): 2.8323
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1339.6464
Zero-point vibrational energy (Hartree): 0.178859
Internal energy at 0 K (Hartree): -424.214067
Internal energy at 298.15 K (Hartree): -424.203607
Enthalpy at 298.15 K (Hartree): -424.202663
Free energy at 298.15 K (Hartree): -424.250229
Heat capacity at 298.15 K (cal/mol K): 37.172
Atomization energy at 0 K (kcal/mol): -1979.3070855611
Atomization energy at 298.15 K (kcal/mol): -1991.407341608
Atomization enthalpy at 298.15 K (kcal/mol): -2003.262241636
Atomization free energy at 298.15 K (kcal/mol): -1839.1171823981