Molecule SMILES: CC12CC(O1)(C=C2)C#N
Rotational constants A, B, C (GHz): 3.95353, 1.30122, 1.15132
Dipole moment mu (Debye): 4.9534
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1071.2044
Zero-point vibrational energy (Hartree): 0.123477
Internal energy at 0 K (Hartree): -400.717406
Internal energy at 298.15 K (Hartree): -400.70975
Enthalpy at 298.15 K (Hartree): -400.708806
Free energy at 298.15 K (Hartree): -400.749214
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1656.404759359
Atomization energy at 298.15 K (kcal/mol): -1665.821786922
Atomization enthalpy at 298.15 K (kcal/mol): -1674.711706925
Atomization free energy at 298.15 K (kcal/mol): -1546.858003193