Molecule SMILES: CC1CC2OC2(C1)C#C
Rotational constants A, B, C (GHz): 3.63244, 1.17952, 1.08475
Dipole moment mu (Debye): 1.8775
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1187.7844
Zero-point vibrational energy (Hartree): 0.158538
Internal energy at 0 K (Hartree): -385.858861
Internal energy at 298.15 K (Hartree): -385.850404
Enthalpy at 298.15 K (Hartree): -385.84946
Free energy at 298.15 K (Hartree): -385.89152
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1893.430596384
Atomization energy at 298.15 K (kcal/mol): -1905.0112749791
Atomization enthalpy at 298.15 K (kcal/mol): -1915.680182997
Atomization free energy at 298.15 K (kcal/mol): -1764.6695146381