Molecule SMILES: CC12CC3NC1C23C#N
Rotational constants A, B, C (GHz): 2.44765, 1.65479, 1.27903
Dipole moment mu (Debye): 3.22
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1032.8038
Zero-point vibrational energy (Hartree): 0.137413
Internal energy at 0 K (Hartree): -380.822073
Internal energy at 298.15 K (Hartree): -380.814411
Enthalpy at 298.15 K (Hartree): -380.813467
Free energy at 298.15 K (Hartree): -380.854142
Heat capacity at 298.15 K (cal/mol K): 29.671
Atomization energy at 0 K (kcal/mol): -1709.813305367
Atomization energy at 298.15 K (kcal/mol): -1720.1151206201
Atomization enthalpy at 298.15 K (kcal/mol): -1729.598036628
Atomization free energy at 298.15 K (kcal/mol): -1593.6927649171