Molecule SMILES: C(#N)c1nnon1
Rotational constants A, B, C (GHz): 10.19357, 2.07678, 1.72528
Dipole moment mu (Debye): 1.3668
Isotropic polarizability alpha (Bohr^3): 43.86
HOMO energy (Hartree): -0.3473
LUMO energy (Hartree): -0.1177
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 614.0591
Zero-point vibrational energy (Hartree): 0.031734
Internal energy at 0 K (Hartree): -370.291993
Internal energy at 298.15 K (Hartree): -370.286954
Enthalpy at 298.15 K (Hartree): -370.28601
Free energy at 298.15 K (Hartree): -370.320977
Heat capacity at 298.15 K (cal/mol K): 16.954
Atomization energy at 0 K (kcal/mol): -752.023100834
Atomization energy at 298.15 K (kcal/mol): -755.082207209
Atomization enthalpy at 298.15 K (kcal/mol): -758.636418185
Atomization free energy at 298.15 K (kcal/mol): -704.832541507