Molecule SMILES: CC12CC1OC2C#C
Rotational constants A, B, C (GHz): 3.31702, 1.79809, 1.49868
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 898.2057
Zero-point vibrational energy (Hartree): 0.12854
Internal energy at 0 K (Hartree): -346.524936
Internal energy at 298.15 K (Hartree): -346.517223
Enthalpy at 298.15 K (Hartree): -346.516279
Free energy at 298.15 K (Hartree): -346.556674
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1588.0803244211
Atomization energy at 298.15 K (kcal/mol): -1597.4615839711
Atomization enthalpy at 298.15 K (kcal/mol): -1606.352131483
Atomization free energy at 298.15 K (kcal/mol): -1481.239387063