Molecule SMILES: CCC1C(O)CC1C#C
Rotational constants A, B, C (GHz): 2.2373, 1.27218, 0.91188
Dipole moment mu (Debye): 0.7389
Isotropic polarizability alpha (Bohr^3): 84.48
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1334.4638
Zero-point vibrational energy (Hartree): 0.180871
Internal energy at 0 K (Hartree): -387.04865
Internal energy at 298.15 K (Hartree): -387.038827
Enthalpy at 298.15 K (Hartree): -387.037883
Free energy at 298.15 K (Hartree): -387.083085
Heat capacity at 298.15 K (cal/mol K): 37.277
Atomization energy at 0 K (kcal/mol): -2012.1822820711
Atomization energy at 298.15 K (kcal/mol): -2024.6828888601
Atomization enthalpy at 298.15 K (kcal/mol): -2036.537788888
Atomization free energy at 298.15 K (kcal/mol): -1871.164694537