Molecule SMILES: CC12CC1(CO2)C#C
Rotational constants A, B, C (GHz): 3.38415, 1.77935, 1.49476
Dipole moment mu (Debye): 0.9789
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 897.5668
Zero-point vibrational energy (Hartree): 0.128458
Internal energy at 0 K (Hartree): -346.535479
Internal energy at 298.15 K (Hartree): -346.527669
Enthalpy at 298.15 K (Hartree): -346.526725
Free energy at 298.15 K (Hartree): -346.567229
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1594.6961518081
Atomization energy at 298.15 K (kcal/mol): -1604.0165429851
Atomization enthalpy at 298.15 K (kcal/mol): -1612.907090497
Atomization free energy at 298.15 K (kcal/mol): -1487.8627445581