Molecule SMILES: CC12CC1(O)C(C2)C#C
Rotational constants A, B, C (GHz): 2.95589, 1.25333, 1.06937
Dipole moment mu (Debye): 0.7712
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1196.0987
Zero-point vibrational energy (Hartree): 0.156812
Internal energy at 0 K (Hartree): -385.831035
Internal energy at 298.15 K (Hartree): -385.821763
Enthalpy at 298.15 K (Hartree): -385.820819
Free energy at 298.15 K (Hartree): -385.864535
Heat capacity at 298.15 K (cal/mol K): 35.641
Atomization energy at 0 K (kcal/mol): -1875.96953095
Atomization energy at 298.15 K (kcal/mol): -1887.03878971
Atomization enthalpy at 298.15 K (kcal/mol): -1897.707697728
Atomization free energy at 298.15 K (kcal/mol): -1747.736184273