Molecule SMILES: CC(=O)C(=O)CCCO
Rotational constants A, B, C (GHz): 4.49868, 0.6333, 0.56279
Dipole moment mu (Debye): 1.2478
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0819
HOMO-LUMO gap (Hartree): 0.1582
Electronic spatial extent r2 (Bohr^2): 1918.2832
Zero-point vibrational energy (Hartree): 0.15473
Internal energy at 0 K (Hartree): -460.192361
Internal energy at 298.15 K (Hartree): -460.181348
Enthalpy at 298.15 K (Hartree): -460.180404
Free energy at 298.15 K (Hartree): -460.230521
Heat capacity at 298.15 K (cal/mol K): 36.882
Atomization energy at 0 K (kcal/mol): -1829.3531423581
Atomization energy at 298.15 K (kcal/mol): -1839.3286529311
Atomization enthalpy at 298.15 K (kcal/mol): -1849.9975609491
Atomization free energy at 298.15 K (kcal/mol): -1703.531940277