Molecule SMILES: CC12CC(N)C1(N2)C#N
Rotational constants A, B, C (GHz): 1.91062, 1.79076, 1.1105
Dipole moment mu (Debye): 6.0664
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1137.5478
Zero-point vibrational energy (Hartree): 0.147894
Internal energy at 0 K (Hartree): -398.10186
Internal energy at 298.15 K (Hartree): -398.092929
Enthalpy at 298.15 K (Hartree): -398.091985
Free energy at 298.15 K (Hartree): -398.135198
Heat capacity at 298.15 K (cal/mol K): 33.568
Atomization energy at 0 K (kcal/mol): -1736.435374692
Atomization energy at 298.15 K (kcal/mol): -1746.8288062591
Atomization enthalpy at 298.15 K (kcal/mol): -1756.904718272
Atomization free energy at 298.15 K (kcal/mol): -1614.117555358