Molecule SMILES: CC12CC(O1)C2(N)C#N
Rotational constants A, B, C (GHz): 2.46843, 1.492, 1.44521
Dipole moment mu (Debye): 2.6119
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1014.3222
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -417.952552
Internal energy at 298.15 K (Hartree): -417.944127
Enthalpy at 298.15 K (Hartree): -417.943182
Free energy at 298.15 K (Hartree): -417.985066
Heat capacity at 298.15 K (cal/mol K): 32.54
Atomization energy at 0 K (kcal/mol): -1655.0141994151
Atomization energy at 298.15 K (kcal/mol): -1664.836597792
Atomization enthalpy at 298.15 K (kcal/mol): -1674.318886291
Atomization free energy at 298.15 K (kcal/mol): -1538.9168767981