Molecule SMILES: COC(CO)C(C)C=O
Rotational constants A, B, C (GHz): 1.9142, 1.33295, 0.92941
Dipole moment mu (Debye): 2.2467
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1342.646
Zero-point vibrational energy (Hartree): 0.178854
Internal energy at 0 K (Hartree): -461.355878
Internal energy at 298.15 K (Hartree): -461.344846
Enthalpy at 298.15 K (Hartree): -461.343902
Free energy at 298.15 K (Hartree): -461.392887
Heat capacity at 298.15 K (cal/mol K): 38.204
Atomization energy at 0 K (kcal/mol): -1931.6189115971
Atomization energy at 298.15 K (kcal/mol): -1943.359604987
Atomization enthalpy at 298.15 K (kcal/mol): -1955.214505015
Atomization free energy at 298.15 K (kcal/mol): -1791.704484885