Molecule SMILES: CC1OCC(C)=C1C#C
Rotational constants A, B, C (GHz): 1.97094, 1.70316, 0.9747
Dipole moment mu (Debye): 1.4432
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1233.8112
Zero-point vibrational energy (Hartree): 0.156867
Internal energy at 0 K (Hartree): -385.88086
Internal energy at 298.15 K (Hartree): -385.871261
Enthalpy at 298.15 K (Hartree): -385.870317
Free energy at 298.15 K (Hartree): -385.915264
Heat capacity at 298.15 K (cal/mol K): 35.191
Atomization energy at 0 K (kcal/mol): -1907.235166875
Atomization energy at 298.15 K (kcal/mol): -1918.099230192
Atomization enthalpy at 298.15 K (kcal/mol): -1928.76813821
Atomization free energy at 298.15 K (kcal/mol): -1779.569088334