Molecule SMILES: OC1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 4.53165, 1.35081, 1.22418
Dipole moment mu (Debye): 3.2323
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1829
Electronic spatial extent r2 (Bohr^2): 983.43
Zero-point vibrational energy (Hartree): 0.105099
Internal energy at 0 K (Hartree): -382.502354
Internal energy at 298.15 K (Hartree): -382.494651
Enthalpy at 298.15 K (Hartree): -382.493707
Free energy at 298.15 K (Hartree): -382.534504
Heat capacity at 298.15 K (cal/mol K): 28.606
Atomization energy at 0 K (kcal/mol): -1437.5766833341
Atomization energy at 298.15 K (kcal/mol): -1445.186484977
Atomization enthalpy at 298.15 K (kcal/mol): -1452.891040479
Atomization free energy at 298.15 K (kcal/mol): -1344.109217784