Molecule SMILES: C(C#N)Nc1nnon1
Rotational constants A, B, C (GHz): 7.80074, 0.77166, 0.70776
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0761
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1427.5413
Zero-point vibrational energy (Hartree): 0.077522
Internal energy at 0 K (Hartree): -464.928484
Internal energy at 298.15 K (Hartree): -464.920766
Enthalpy at 298.15 K (Hartree): -464.919822
Free energy at 298.15 K (Hartree): -464.962126
Heat capacity at 298.15 K (cal/mol K): 26.374
Atomization energy at 0 K (kcal/mol): -1194.441418685
Atomization energy at 298.15 K (kcal/mol): -1200.262819678
Atomization enthalpy at 298.15 K (kcal/mol): -1206.780755661
Atomization free energy at 298.15 K (kcal/mol): -1111.555009893