Molecule SMILES: CC1CC1C(C=O)C#C
Rotational constants A, B, C (GHz): 2.0959, 1.32586, 0.89076
Dipole moment mu (Debye): 2.2575
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1324.8546
Zero-point vibrational energy (Hartree): 0.155805
Internal energy at 0 K (Hartree): -385.850013
Internal energy at 298.15 K (Hartree): -385.839968
Enthalpy at 298.15 K (Hartree): -385.839024
Free energy at 298.15 K (Hartree): -385.885834
Heat capacity at 298.15 K (cal/mol K): 35.911
Atomization energy at 0 K (kcal/mol): -1887.8783967521
Atomization energy at 298.15 K (kcal/mol): -1898.4625910551
Atomization enthalpy at 298.15 K (kcal/mol): -1909.131499073
Atomization free energy at 298.15 K (kcal/mol): -1761.1014984641