Molecule SMILES: OCCCC(CO)C=O
Rotational constants A, B, C (GHz): 3.07807, 0.65651, 0.56612
Dipole moment mu (Debye): 1.8562
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1924.3788
Zero-point vibrational energy (Hartree): 0.17932
Internal energy at 0 K (Hartree): -461.359378
Internal energy at 298.15 K (Hartree): -461.348179
Enthalpy at 298.15 K (Hartree): -461.347234
Free energy at 298.15 K (Hartree): -461.397329
Heat capacity at 298.15 K (cal/mol K): 38.301
Atomization energy at 0 K (kcal/mol): -1933.8151930971
Atomization energy at 298.15 K (kcal/mol): -1945.4510924841
Atomization enthalpy at 298.15 K (kcal/mol): -1957.3053650031
Atomization free energy at 298.15 K (kcal/mol): -1794.4918798631