Molecule SMILES: CCC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.47898, 1.28112, 1.00839
Dipole moment mu (Debye): 0.3138
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.1021
HOMO-LUMO gap (Hartree): 0.1506
Electronic spatial extent r2 (Bohr^2): 1114.5558
Zero-point vibrational energy (Hartree): 0.103027
Internal energy at 0 K (Hartree): -382.531935
Internal energy at 298.15 K (Hartree): -382.522982
Enthalpy at 298.15 K (Hartree): -382.522038
Free energy at 298.15 K (Hartree): -382.566494
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1456.139027063
Atomization energy at 298.15 K (kcal/mol): -1462.964442456
Atomization enthalpy at 298.15 K (kcal/mol): -1470.668997958
Atomization free energy at 298.15 K (kcal/mol): -1364.183230694