Molecule SMILES: COCCC1(CO1)C=O
Rotational constants A, B, C (GHz): 2.75326, 0.89515, 0.74803
Dipole moment mu (Debye): 1.625
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1553.1178
Zero-point vibrational energy (Hartree): 0.155822
Internal energy at 0 K (Hartree): -460.13602
Internal energy at 298.15 K (Hartree): -460.126005
Enthalpy at 298.15 K (Hartree): -460.125061
Free energy at 298.15 K (Hartree): -460.172142
Heat capacity at 298.15 K (cal/mol K): 34.531
Atomization energy at 0 K (kcal/mol): -1793.9986577891
Atomization energy at 298.15 K (kcal/mol): -1804.6004223441
Atomization enthalpy at 298.15 K (kcal/mol): -1815.269330362
Atomization free energy at 298.15 K (kcal/mol): -1666.8985923661