Molecule SMILES: COC12CC1C(CO)C2
Rotational constants A, B, C (GHz): 4.13058, 0.89102, 0.8224
Dipole moment mu (Debye): 1.7564
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1461.4429
Zero-point vibrational energy (Hartree): 0.181184
Internal energy at 0 K (Hartree): -424.175533
Internal energy at 298.15 K (Hartree): -424.165946
Enthalpy at 298.15 K (Hartree): -424.165001
Free energy at 298.15 K (Hartree): -424.210188
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1955.126653755
Atomization energy at 298.15 K (kcal/mol): -1967.7747251591
Atomization enthalpy at 298.15 K (kcal/mol): -1979.628997678
Atomization free energy at 298.15 K (kcal/mol): -1813.9910945291