Molecule SMILES: CCOC1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.10892, 0.87381, 0.8557
Dipole moment mu (Debye): 0.8612
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1508.4745
Zero-point vibrational energy (Hartree): 0.178883
Internal energy at 0 K (Hartree): -387.042167
Internal energy at 298.15 K (Hartree): -387.03169
Enthalpy at 298.15 K (Hartree): -387.030745
Free energy at 298.15 K (Hartree): -387.077786
Heat capacity at 298.15 K (cal/mol K): 38.452
Atomization energy at 0 K (kcal/mol): -2008.1141412241
Atomization energy at 298.15 K (kcal/mol): -2020.2043571271
Atomization enthalpy at 298.15 K (kcal/mol): -2032.058629646
Atomization free energy at 298.15 K (kcal/mol): -1867.839524346