Molecule SMILES: CC12CC(=CC1O2)C#N
Rotational constants A, B, C (GHz): 4.32906, 1.07909, 0.94884
Dipole moment mu (Debye): 4.2369
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1216.8215
Zero-point vibrational energy (Hartree): 0.124145
Internal energy at 0 K (Hartree): -400.763414
Internal energy at 298.15 K (Hartree): -400.755516
Enthalpy at 298.15 K (Hartree): -400.754572
Free energy at 298.15 K (Hartree): -400.795779
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1685.2751934311
Atomization energy at 298.15 K (kcal/mol): -1694.5403638161
Atomization enthalpy at 298.15 K (kcal/mol): -1703.430283819
Atomization free energy at 298.15 K (kcal/mol): -1576.0779597781