Molecule SMILES: CC1C2C3NC2C13C#N
Rotational constants A, B, C (GHz): 2.20422, 1.91965, 1.21672
Dipole moment mu (Debye): 5.3499
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1035.9615
Zero-point vibrational energy (Hartree): 0.136878
Internal energy at 0 K (Hartree): -380.791162
Internal energy at 298.15 K (Hartree): -380.783613
Enthalpy at 298.15 K (Hartree): -380.782669
Free energy at 298.15 K (Hartree): -380.823113
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1690.416374668
Atomization energy at 298.15 K (kcal/mol): -1700.7890984381
Atomization enthalpy at 298.15 K (kcal/mol): -1710.272014446
Atomization free energy at 298.15 K (kcal/mol): -1574.221788156