Molecule SMILES: CC(O)(CC=O)C1CO1
Rotational constants A, B, C (GHz): 3.49993, 0.94254, 0.89107
Dipole moment mu (Debye): 3.1996
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1351.0741
Zero-point vibrational energy (Hartree): 0.1557
Internal energy at 0 K (Hartree): -460.149588
Internal energy at 298.15 K (Hartree): -460.139849
Enthalpy at 298.15 K (Hartree): -460.138904
Free energy at 298.15 K (Hartree): -460.184617
Heat capacity at 298.15 K (cal/mol K): 35.357
Atomization energy at 0 K (kcal/mol): -1802.5126999011
Atomization energy at 298.15 K (kcal/mol): -1813.28765694
Atomization enthalpy at 298.15 K (kcal/mol): -1823.955937449
Atomization free energy at 298.15 K (kcal/mol): -1674.7267671411