Molecule SMILES: C(C#N)n1nnnn1
Rotational constants A, B, C (GHz): 6.20246, 1.35951, 1.30624
Dipole moment mu (Debye): 4.1157
Isotropic polarizability alpha (Bohr^3): 52.5
HOMO energy (Hartree): -0.3394
LUMO energy (Hartree): -0.0731
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 875.4255
Zero-point vibrational energy (Hartree): 0.0612
Internal energy at 0 K (Hartree): -405.76353
Internal energy at 298.15 K (Hartree): -405.757139
Enthalpy at 298.15 K (Hartree): -405.756195
Free energy at 298.15 K (Hartree): -405.795551
Heat capacity at 298.15 K (cal/mol K): 21.089
Atomization energy at 0 K (kcal/mol): -982.851031466
Atomization energy at 298.15 K (kcal/mol): -987.727403905
Atomization enthalpy at 298.15 K (kcal/mol): -993.059975387
Atomization free energy at 298.15 K (kcal/mol): -914.707946629