Molecule SMILES: CC1CC2(C)OC12C#C
Rotational constants A, B, C (GHz): 1.94651, 1.77515, 1.10405
Dipole moment mu (Debye): 1.8542
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1170.1594
Zero-point vibrational energy (Hartree): 0.156147
Internal energy at 0 K (Hartree): -385.835516
Internal energy at 298.15 K (Hartree): -385.826216
Enthalpy at 298.15 K (Hartree): -385.825272
Free energy at 298.15 K (Hartree): -385.869051
Heat capacity at 298.15 K (cal/mol K): 35.432
Atomization energy at 0 K (kcal/mol): -1878.781398779
Atomization energy at 298.15 K (kcal/mol): -1889.8330872871
Atomization enthalpy at 298.15 K (kcal/mol): -1900.501995305
Atomization free energy at 298.15 K (kcal/mol): -1750.5700149171