Molecule SMILES: CCC(=O)CCC#C
Rotational constants A, B, C (GHz): 7.63666, 0.78952, 0.72822
Dipole moment mu (Debye): 2.3474
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1534.7264
Zero-point vibrational energy (Hartree): 0.149944
Internal energy at 0 K (Hartree): -347.800479
Internal energy at 298.15 K (Hartree): -347.790613
Enthalpy at 298.15 K (Hartree): -347.789669
Free energy at 298.15 K (Hartree): -347.840208
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1760.643416894
Atomization energy at 298.15 K (kcal/mol): -1770.450755055
Atomization enthalpy at 298.15 K (kcal/mol): -1780.527294577
Atomization free energy at 298.15 K (kcal/mol): -1645.445942183