Molecule SMILES: C(C#N)c1nnon1
Rotational constants A, B, C (GHz): 6.1289, 1.32125, 1.2104
Dipole moment mu (Debye): 3.327
Isotropic polarizability alpha (Bohr^3): 52.36
HOMO energy (Hartree): -0.3429
LUMO energy (Hartree): -0.0929
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 912.5936
Zero-point vibrational energy (Hartree): 0.060309
Internal energy at 0 K (Hartree): -409.591188
Internal energy at 298.15 K (Hartree): -409.584735
Enthalpy at 298.15 K (Hartree): -409.58379
Free energy at 298.15 K (Hartree): -409.623002
Heat capacity at 298.15 K (cal/mol K): 21.793
Atomization energy at 0 K (kcal/mol): -1035.579985227
Atomization energy at 298.15 K (kcal/mol): -1040.418079617
Atomization enthalpy at 298.15 K (kcal/mol): -1045.75002359
Atomization free energy at 298.15 K (kcal/mol): -967.667196193