Molecule SMILES: NC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 3.2599, 1.88205, 1.48591
Dipole moment mu (Debye): 3.6301
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 862.7458
Zero-point vibrational energy (Hartree): 0.120992
Internal energy at 0 K (Hartree): -358.775623
Internal energy at 298.15 K (Hartree): -358.76868
Enthalpy at 298.15 K (Hartree): -358.767735
Free energy at 298.15 K (Hartree): -358.80663
Heat capacity at 298.15 K (cal/mol K): 26.799
Atomization energy at 0 K (kcal/mol): -1435.909391921
Atomization energy at 298.15 K (kcal/mol): -1444.8840256391
Atomization enthalpy at 298.15 K (kcal/mol): -1453.180949637
Atomization free energy at 298.15 K (kcal/mol): -1334.626929285