Molecule SMILES: OC1CCC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.06974, 1.18309, 0.99683
Dipole moment mu (Debye): 3.5014
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.07
HOMO-LUMO gap (Hartree): 0.1854
Electronic spatial extent r2 (Bohr^2): 1206.743
Zero-point vibrational energy (Hartree): 0.134489
Internal energy at 0 K (Hartree): -421.791622
Internal energy at 298.15 K (Hartree): -421.782869
Enthalpy at 298.15 K (Hartree): -421.781925
Free energy at 298.15 K (Hartree): -421.825668
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1714.9042858841
Atomization energy at 298.15 K (kcal/mol): -1724.521488818
Atomization enthalpy at 298.15 K (kcal/mol): -1734.004404826
Atomization free energy at 298.15 K (kcal/mol): -1600.128497221