Molecule SMILES: CC1C=CC2OC12C#C
Rotational constants A, B, C (GHz): 2.62173, 1.5908, 1.22141
Dipole moment mu (Debye): 1.8108
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1057.984
Zero-point vibrational energy (Hartree): 0.134565
Internal energy at 0 K (Hartree): -384.645037
Internal energy at 298.15 K (Hartree): -384.636876
Enthalpy at 298.15 K (Hartree): -384.635931
Free energy at 298.15 K (Hartree): -384.677426
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1759.5967318821
Atomization energy at 298.15 K (kcal/mol): -1769.586047653
Atomization enthalpy at 298.15 K (kcal/mol): -1779.068336152
Atomization free energy at 298.15 K (kcal/mol): -1644.0371844781