Molecule SMILES: COC1CC=CC1C#C
Rotational constants A, B, C (GHz): 2.0058, 1.6827, 1.01222
Dipole moment mu (Debye): 1.6767
Isotropic polarizability alpha (Bohr^3): 83.13
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1207.4265
Zero-point vibrational energy (Hartree): 0.157793
Internal energy at 0 K (Hartree): -385.850589
Internal energy at 298.15 K (Hartree): -385.841501
Enthalpy at 298.15 K (Hartree): -385.840556
Free energy at 298.15 K (Hartree): -385.884599
Heat capacity at 298.15 K (cal/mol K): 33.842
Atomization energy at 0 K (kcal/mol): -1888.2398419361
Atomization energy at 298.15 K (kcal/mol): -1899.4245623521
Atomization enthalpy at 298.15 K (kcal/mol): -1910.092842861
Atomization free energy at 298.15 K (kcal/mol): -1760.3265248491