Molecule SMILES: CC1(CCOC1)C#C
Rotational constants A, B, C (GHz): 3.62506, 1.54374, 1.48194
Dipole moment mu (Debye): 0.9819
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 945.9598
Zero-point vibrational energy (Hartree): 0.153409
Internal energy at 0 K (Hartree): -347.77733
Internal energy at 298.15 K (Hartree): -347.769145
Enthalpy at 298.15 K (Hartree): -347.7682
Free energy at 298.15 K (Hartree): -347.810034
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1746.117211053
Atomization energy at 298.15 K (kcal/mol): -1756.979391843
Atomization enthalpy at 298.15 K (kcal/mol): -1767.055303856
Atomization free energy at 298.15 K (kcal/mol): -1626.511485617