Molecule SMILES: CC12CC(O)(C#N)C1N2
Rotational constants A, B, C (GHz): 3.21608, 1.27056, 1.09952
Dipole moment mu (Debye): 3.6402
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1132.6183
Zero-point vibrational energy (Hartree): 0.134772
Internal energy at 0 K (Hartree): -417.97796
Internal energy at 298.15 K (Hartree): -417.969279
Enthalpy at 298.15 K (Hartree): -417.968335
Free energy at 298.15 K (Hartree): -418.011006
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1670.9579480871
Atomization energy at 298.15 K (kcal/mol): -1680.61970416
Atomization enthalpy at 298.15 K (kcal/mol): -1690.1026201681
Atomization free energy at 298.15 K (kcal/mol): -1555.194460258