Molecule SMILES: CC1CCOC1(C)C#C
Rotational constants A, B, C (GHz): 2.09422, 1.52048, 1.23202
Dipole moment mu (Debye): 1.7847
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1161.9205
Zero-point vibrational energy (Hartree): 0.180768
Internal energy at 0 K (Hartree): -387.069398
Internal energy at 298.15 K (Hartree): -387.059803
Enthalpy at 298.15 K (Hartree): -387.058859
Free energy at 298.15 K (Hartree): -387.103637
Heat capacity at 298.15 K (cal/mol K): 36.715
Atomization energy at 0 K (kcal/mol): -2025.201838803
Atomization energy at 298.15 K (kcal/mol): -2037.845517644
Atomization enthalpy at 298.15 K (kcal/mol): -2049.700417672
Atomization free energy at 298.15 K (kcal/mol): -1884.061259505