Molecule SMILES: CC12CC1(CC2O)C#C
Rotational constants A, B, C (GHz): 2.92605, 1.26838, 1.0651
Dipole moment mu (Debye): 1.3
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1186.9137
Zero-point vibrational energy (Hartree): 0.156923
Internal energy at 0 K (Hartree): -385.835229
Internal energy at 298.15 K (Hartree): -385.825901
Enthalpy at 298.15 K (Hartree): -385.824957
Free energy at 298.15 K (Hartree): -385.868827
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -1878.6013036961
Atomization energy at 298.15 K (kcal/mol): -1889.6354219521
Atomization enthalpy at 298.15 K (kcal/mol): -1900.30432997
Atomization free energy at 298.15 K (kcal/mol): -1750.4294529011