Molecule SMILES: COCCC(O)CC=O
Rotational constants A, B, C (GHz): 5.54855, 0.52089, 0.49636
Dipole moment mu (Debye): 3.0665
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 2187.5391
Zero-point vibrational energy (Hartree): 0.178506
Internal energy at 0 K (Hartree): -461.355956
Internal energy at 298.15 K (Hartree): -461.344767
Enthalpy at 298.15 K (Hartree): -461.343823
Free energy at 298.15 K (Hartree): -461.393949
Heat capacity at 298.15 K (cal/mol K): 37.929
Atomization energy at 0 K (kcal/mol): -1931.6678572991
Atomization energy at 298.15 K (kcal/mol): -1943.310031776
Atomization enthalpy at 298.15 K (kcal/mol): -1955.164931804
Atomization free energy at 298.15 K (kcal/mol): -1792.3708994431