Molecule SMILES: OCCCC(O)CC=O
Rotational constants A, B, C (GHz): 5.4765, 0.50045, 0.47853
Dipole moment mu (Debye): 4.0676
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 2229.2223
Zero-point vibrational energy (Hartree): 0.178789
Internal energy at 0 K (Hartree): -461.363128
Internal energy at 298.15 K (Hartree): -461.351904
Enthalpy at 298.15 K (Hartree): -461.35096
Free energy at 298.15 K (Hartree): -461.401118
Heat capacity at 298.15 K (cal/mol K): 38.452
Atomization energy at 0 K (kcal/mol): -1936.1683518471
Atomization energy at 298.15 K (kcal/mol): -1947.788563509
Atomization enthalpy at 298.15 K (kcal/mol): -1959.643463537
Atomization free energy at 298.15 K (kcal/mol): -1796.8695114641