Molecule SMILES: CCC(=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.3324, 0.86977, 0.76791
Dipole moment mu (Debye): 1.6914
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1511
Electronic spatial extent r2 (Bohr^2): 1485.8551
Zero-point vibrational energy (Hartree): 0.13244
Internal energy at 0 K (Hartree): -458.965613
Internal energy at 298.15 K (Hartree): -458.955923
Enthalpy at 298.15 K (Hartree): -458.954979
Free energy at 298.15 K (Hartree): -459.00201
Heat capacity at 298.15 K (cal/mol K): 32.966
Atomization energy at 0 K (kcal/mol): -1687.4093515401
Atomization energy at 298.15 K (kcal/mol): -1696.4379510321
Atomization enthalpy at 298.15 K (kcal/mol): -1705.92086704
Atomization free energy at 298.15 K (kcal/mol): -1573.852812864