Molecule SMILES: COCC1(O)CC1C=O
Rotational constants A, B, C (GHz): 2.87222, 0.89576, 0.78039
Dipole moment mu (Debye): 4.0296
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1504.1686
Zero-point vibrational energy (Hartree): 0.155905
Internal energy at 0 K (Hartree): -460.141586
Internal energy at 298.15 K (Hartree): -460.131627
Enthalpy at 298.15 K (Hartree): -460.130683
Free energy at 298.15 K (Hartree): -460.17705
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -1797.4913728831
Atomization energy at 298.15 K (kcal/mol): -1808.128277942
Atomization enthalpy at 298.15 K (kcal/mol): -1818.79718596
Atomization free energy at 298.15 K (kcal/mol): -1669.9784065381