Molecule SMILES: N=C1OC(C#N)C1C#N
Rotational constants A, B, C (GHz): 2.18412, 1.65529, 1.06439
Dipole moment mu (Debye): 5.1978
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.3164
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1058.3399
Zero-point vibrational energy (Hartree): 0.077431
Internal energy at 0 K (Hartree): -431.669526
Internal energy at 298.15 K (Hartree): -431.661721
Enthalpy at 298.15 K (Hartree): -431.660777
Free energy at 298.15 K (Hartree): -431.702647
Heat capacity at 298.15 K (cal/mol K): 27.285
Atomization energy at 0 K (kcal/mol): -1329.493905665
Atomization energy at 298.15 K (kcal/mol): -1335.261968393
Atomization enthalpy at 298.15 K (kcal/mol): -1341.779904376
Atomization free energy at 298.15 K (kcal/mol): -1246.8967785221