Molecule SMILES: COCC1(CO)CC1C
Rotational constants A, B, C (GHz): 2.01559, 1.21198, 0.86774
Dipole moment mu (Debye): 2.9974
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1449.2809
Zero-point vibrational energy (Hartree): 0.203907
Internal energy at 0 K (Hartree): -425.401567
Internal energy at 298.15 K (Hartree): -425.390876
Enthalpy at 298.15 K (Hartree): -425.389932
Free energy at 298.15 K (Hartree): -425.437384
Heat capacity at 298.15 K (cal/mol K): 38.862
Atomization energy at 0 K (kcal/mol): -2096.6224031471
Atomization energy at 298.15 K (kcal/mol): -2110.354810103
Atomization enthalpy at 298.15 K (kcal/mol): -2123.395702141
Atomization free energy at 298.15 K (kcal/mol): -1942.845047607