Molecule SMILES: CC12CC1OC(C2)C#C
Rotational constants A, B, C (GHz): 3.75597, 1.12042, 0.98601
Dipole moment mu (Debye): 1.7166
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1248.0856
Zero-point vibrational energy (Hartree): 0.158195
Internal energy at 0 K (Hartree): -385.845279
Internal energy at 298.15 K (Hartree): -385.836685
Enthalpy at 298.15 K (Hartree): -385.835741
Free energy at 298.15 K (Hartree): -385.878258
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1884.9077691461
Atomization energy at 298.15 K (kcal/mol): -1896.402479008
Atomization enthalpy at 298.15 K (kcal/mol): -1907.071387026
Atomization free energy at 298.15 K (kcal/mol): -1756.3474902801