Molecule SMILES: CC12CC1OC2(C)C#C
Rotational constants A, B, C (GHz): 2.39125, 1.56504, 1.32817
Dipole moment mu (Debye): 1.7736
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1075.2781
Zero-point vibrational energy (Hartree): 0.155935
Internal energy at 0 K (Hartree): -385.819037
Internal energy at 298.15 K (Hartree): -385.809834
Enthalpy at 298.15 K (Hartree): -385.80889
Free energy at 298.15 K (Hartree): -385.852189
Heat capacity at 298.15 K (cal/mol K): 35.539
Atomization energy at 0 K (kcal/mol): -1868.440677968
Atomization energy at 298.15 K (kcal/mol): -1879.5532348491
Atomization enthalpy at 298.15 K (kcal/mol): -1890.222142867
Atomization free energy at 298.15 K (kcal/mol): -1739.9889581591