Molecule SMILES: CC1C(OC1(C)C)C#C
Rotational constants A, B, C (GHz): 2.50634, 1.21983, 1.02207
Dipole moment mu (Debye): 1.9305
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1289.3694
Zero-point vibrational energy (Hartree): 0.178764
Internal energy at 0 K (Hartree): -387.05379
Internal energy at 298.15 K (Hartree): -387.043555
Enthalpy at 298.15 K (Hartree): -387.04261
Free energy at 298.15 K (Hartree): -387.088846
Heat capacity at 298.15 K (cal/mol K): 38.339
Atomization energy at 0 K (kcal/mol): -2015.407678331
Atomization energy at 298.15 K (kcal/mol): -2027.6497514121
Atomization enthalpy at 298.15 K (kcal/mol): -2039.504023931
Atomization free energy at 298.15 K (kcal/mol): -1874.779773886