Molecule SMILES: CC1(C)C2OCC12C#C
Rotational constants A, B, C (GHz): 2.24556, 1.64217, 1.17283
Dipole moment mu (Debye): 1.1172
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1117.9803
Zero-point vibrational energy (Hartree): 0.15666
Internal energy at 0 K (Hartree): -385.819662
Internal energy at 298.15 K (Hartree): -385.810526
Enthalpy at 298.15 K (Hartree): -385.809582
Free energy at 298.15 K (Hartree): -385.852803
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1868.832871093
Atomization energy at 298.15 K (kcal/mol): -1879.987471077
Atomization enthalpy at 298.15 K (kcal/mol): -1890.656379095
Atomization free energy at 298.15 K (kcal/mol): -1740.374248685