Molecule SMILES: CC12CC3N1C3(C2)C#N
Rotational constants A, B, C (GHz): 4.13054, 1.2461, 1.12557
Dipole moment mu (Debye): 5.1254
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1103.16
Zero-point vibrational energy (Hartree): 0.136654
Internal energy at 0 K (Hartree): -380.837583
Internal energy at 298.15 K (Hartree): -380.829945
Enthalpy at 298.15 K (Hartree): -380.829001
Free energy at 298.15 K (Hartree): -380.869443
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1719.545969957
Atomization energy at 298.15 K (kcal/mol): -1729.8628454261
Atomization enthalpy at 298.15 K (kcal/mol): -1739.345761434
Atomization free energy at 298.15 K (kcal/mol): -1603.294280126