Molecule SMILES: C(C#N)n1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 3.16211, 1.27875, 1.02059
Dipole moment mu (Debye): 3.4367
Isotropic polarizability alpha (Bohr^3): 60.42
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1089.1531
Zero-point vibrational energy (Hartree): 0.078692
Internal energy at 0 K (Hartree): -464.986506
Internal energy at 298.15 K (Hartree): -464.978939
Enthalpy at 298.15 K (Hartree): -464.977995
Free energy at 298.15 K (Hartree): -465.01984
Heat capacity at 298.15 K (cal/mol K): 26.157
Atomization energy at 0 K (kcal/mol): -1230.850745883
Atomization energy at 298.15 K (kcal/mol): -1236.766900735
Atomization enthalpy at 298.15 K (kcal/mol): -1243.284836718
Atomization free energy at 298.15 K (kcal/mol): -1147.771064319