Molecule SMILES: COC(=O)CCC=O
Rotational constants A, B, C (GHz): 7.99525, 0.77477, 0.72946
Dipole moment mu (Debye): 3.3529
Isotropic polarizability alpha (Bohr^3): 63.45
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1485.7457
Zero-point vibrational energy (Hartree): 0.127379
Internal energy at 0 K (Hartree): -420.920642
Internal energy at 298.15 K (Hartree): -420.911342
Enthalpy at 298.15 K (Hartree): -420.910398
Free energy at 298.15 K (Hartree): -420.956519
Heat capacity at 298.15 K (cal/mol K): 30.252
Atomization energy at 0 K (kcal/mol): -1563.0376952491
Atomization energy at 298.15 K (kcal/mol): -1571.421842998
Atomization enthalpy at 298.15 K (kcal/mol): -1580.31239051
Atomization free energy at 298.15 K (kcal/mol): -1458.281970298