Molecule SMILES: COCC(=O)C1OC1C
Rotational constants A, B, C (GHz): 2.96209, 0.91258, 0.8358
Dipole moment mu (Debye): 3.6649
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1484.718
Zero-point vibrational energy (Hartree): 0.155486
Internal energy at 0 K (Hartree): -460.141818
Internal energy at 298.15 K (Hartree): -460.131628
Enthalpy at 298.15 K (Hartree): -460.130684
Free energy at 298.15 K (Hartree): -460.178533
Heat capacity at 298.15 K (cal/mol K): 34.997
Atomization energy at 0 K (kcal/mol): -1797.6369549711
Atomization energy at 298.15 K (kcal/mol): -1808.128905451
Atomization enthalpy at 298.15 K (kcal/mol): -1818.797813469
Atomization free energy at 298.15 K (kcal/mol): -1670.9090023851