Molecule SMILES: CC12CC(O1)C(=C2)C#N
Rotational constants A, B, C (GHz): 4.40684, 1.13079, 1.03974
Dipole moment mu (Debye): 4.5794
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.06
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1155.5596
Zero-point vibrational energy (Hartree): 0.124374
Internal energy at 0 K (Hartree): -400.726845
Internal energy at 298.15 K (Hartree): -400.719239
Enthalpy at 298.15 K (Hartree): -400.718295
Free energy at 298.15 K (Hartree): -400.758847
Heat capacity at 298.15 K (cal/mol K): 29.403
Atomization energy at 0 K (kcal/mol): -1662.3278168101
Atomization energy at 298.15 K (kcal/mol): -1671.7762198231
Atomization enthalpy at 298.15 K (kcal/mol): -1680.666139826
Atomization free energy at 298.15 K (kcal/mol): -1552.90279739