Molecule SMILES: CCC(=O)CC(=O)CO
Rotational constants A, B, C (GHz): 2.97397, 0.8462, 0.79434
Dipole moment mu (Debye): 2.2454
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 1538.9073
Zero-point vibrational energy (Hartree): 0.154929
Internal energy at 0 K (Hartree): -460.193384
Internal energy at 298.15 K (Hartree): -460.18264
Enthalpy at 298.15 K (Hartree): -460.181696
Free energy at 298.15 K (Hartree): -460.230887
Heat capacity at 298.15 K (cal/mol K): 36.625
Atomization energy at 0 K (kcal/mol): -1829.9950840651
Atomization energy at 298.15 K (kcal/mol): -1840.1393945591
Atomization enthalpy at 298.15 K (kcal/mol): -1850.808302577
Atomization free energy at 298.15 K (kcal/mol): -1703.761608571