Molecule SMILES: O=C1C(NC1C#N)C#N
Rotational constants A, B, C (GHz): 3.88466, 1.05822, 0.89595
Dipole moment mu (Debye): 1.9737
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2975
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1195.0782
Zero-point vibrational energy (Hartree): 0.077063
Internal energy at 0 K (Hartree): -431.664102
Internal energy at 298.15 K (Hartree): -431.656098
Enthalpy at 298.15 K (Hartree): -431.655154
Free energy at 298.15 K (Hartree): -431.697586
Heat capacity at 298.15 K (cal/mol K): 27.718
Atomization energy at 0 K (kcal/mol): -1326.0902968491
Atomization energy at 298.15 K (kcal/mol): -1331.733485286
Atomization enthalpy at 298.15 K (kcal/mol): -1338.251421269
Atomization free energy at 298.15 K (kcal/mol): -1243.7209554731