Molecule SMILES: CC12CC=C(C#N)C1O2
Rotational constants A, B, C (GHz): 4.1096, 1.12062, 0.98292
Dipole moment mu (Debye): 4.9882
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1195.577
Zero-point vibrational energy (Hartree): 0.124119
Internal energy at 0 K (Hartree): -400.763341
Internal energy at 298.15 K (Hartree): -400.755447
Enthalpy at 298.15 K (Hartree): -400.754503
Free energy at 298.15 K (Hartree): -400.795674
Heat capacity at 298.15 K (cal/mol K): 29.887
Atomization energy at 0 K (kcal/mol): -1685.2293852741
Atomization energy at 298.15 K (kcal/mol): -1694.4970656951
Atomization enthalpy at 298.15 K (kcal/mol): -1703.386985698
Atomization free energy at 298.15 K (kcal/mol): -1576.0120713331