Molecule SMILES: OC1CC1C(=O)CC#C
Rotational constants A, B, C (GHz): 4.25574, 0.87608, 0.80328
Dipole moment mu (Debye): 3.149
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1423.8294
Zero-point vibrational energy (Hartree): 0.132912
Internal energy at 0 K (Hartree): -421.793103
Internal energy at 298.15 K (Hartree): -421.783945
Enthalpy at 298.15 K (Hartree): -421.783
Free energy at 298.15 K (Hartree): -421.827749
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1715.833626713
Atomization energy at 298.15 K (kcal/mol): -1725.196688502
Atomization enthalpy at 298.15 K (kcal/mol): -1734.678977001
Atomization free energy at 298.15 K (kcal/mol): -1601.43434345