Molecule SMILES: NC12CC3C1N3C2C#N
Rotational constants A, B, C (GHz): 2.61967, 1.70507, 1.37631
Dipole moment mu (Debye): 4.4197
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 963.404
Zero-point vibrational energy (Hartree): 0.125514
Internal energy at 0 K (Hartree): -396.865013
Internal energy at 298.15 K (Hartree): -396.857488
Enthalpy at 298.15 K (Hartree): -396.856543
Free energy at 298.15 K (Hartree): -396.896916
Heat capacity at 298.15 K (cal/mol K): 29.164
Atomization energy at 0 K (kcal/mol): -1588.154370483
Atomization energy at 298.15 K (kcal/mol): -1597.652974216
Atomization enthalpy at 298.15 K (kcal/mol): -1606.54226671
Atomization free energy at 298.15 K (kcal/mol): -1478.307037506