Molecule SMILES: COC1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 3.2544, 0.97132, 0.93367
Dipole moment mu (Debye): 2.9739
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1339.0707
Zero-point vibrational energy (Hartree): 0.132515
Internal energy at 0 K (Hartree): -421.773911
Internal energy at 298.15 K (Hartree): -421.764358
Enthalpy at 298.15 K (Hartree): -421.763414
Free energy at 298.15 K (Hartree): -421.809162
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -1703.7904739851
Atomization energy at 298.15 K (kcal/mol): -1712.9056697191
Atomization enthalpy at 298.15 K (kcal/mol): -1722.388585727
Atomization free energy at 298.15 K (kcal/mol): -1589.7708336671