Molecule SMILES: CC12CC(N1)C2(N)C#N
Rotational constants A, B, C (GHz): 2.4124, 1.49973, 1.46009
Dipole moment mu (Debye): 3.867
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1027.3536
Zero-point vibrational energy (Hartree): 0.148314
Internal energy at 0 K (Hartree): -398.072832
Internal energy at 298.15 K (Hartree): -398.064435
Enthalpy at 298.15 K (Hartree): -398.063491
Free energy at 298.15 K (Hartree): -398.105277
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1718.22004344
Atomization energy at 298.15 K (kcal/mol): -1728.9485648131
Atomization enthalpy at 298.15 K (kcal/mol): -1739.024476826
Atomization free energy at 298.15 K (kcal/mol): -1595.341858569