Molecule SMILES: OC1CCC1C#CC=O
Rotational constants A, B, C (GHz): 3.07402, 0.86401, 0.77519
Dipole moment mu (Debye): 3.6007
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 1490.2174
Zero-point vibrational energy (Hartree): 0.134418
Internal energy at 0 K (Hartree): -421.791209
Internal energy at 298.15 K (Hartree): -421.781966
Enthalpy at 298.15 K (Hartree): -421.781022
Free energy at 298.15 K (Hartree): -421.826876
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1714.6451246671
Atomization energy at 298.15 K (kcal/mol): -1723.954848191
Atomization enthalpy at 298.15 K (kcal/mol): -1733.437764199
Atomization free energy at 298.15 K (kcal/mol): -1600.8865280931