Molecule SMILES: CC1(C)OC1CC#C
Rotational constants A, B, C (GHz): 5.04512, 1.07956, 0.9967
Dipole moment mu (Debye): 2.1141
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1218.3238
Zero-point vibrational energy (Hartree): 0.149928
Internal energy at 0 K (Hartree): -347.761524
Internal energy at 298.15 K (Hartree): -347.752225
Enthalpy at 298.15 K (Hartree): -347.751281
Free energy at 298.15 K (Hartree): -347.795602
Heat capacity at 298.15 K (cal/mol K): 33.718
Atomization energy at 0 K (kcal/mol): -1736.198803799
Atomization energy at 298.15 K (kcal/mol): -1746.361939563
Atomization enthalpy at 298.15 K (kcal/mol): -1756.438479085
Atomization free energy at 298.15 K (kcal/mol): -1617.455275729