Molecule SMILES: OC(C=O)C#CCC=O
Rotational constants A, B, C (GHz): 5.09462, 0.5471, 0.52239
Dipole moment mu (Debye): 0.5934
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1993.4905
Zero-point vibrational energy (Hartree): 0.108025
Internal energy at 0 K (Hartree): -457.739954
Internal energy at 298.15 K (Hartree): -457.730002
Enthalpy at 298.15 K (Hartree): -457.729058
Free energy at 298.15 K (Hartree): -457.777914
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1546.1489180231
Atomization energy at 298.15 K (kcal/mol): -1553.236004669
Atomization enthalpy at 298.15 K (kcal/mol): -1561.532928667
Atomization free energy at 298.15 K (kcal/mol): -1446.9441376861