Molecule SMILES: N=C1OC(=CN=C1)C#N
Rotational constants A, B, C (GHz): 3.49925, 1.32468, 0.96092
Dipole moment mu (Debye): 1.5091
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.1083
HOMO-LUMO gap (Hartree): 0.1508
Electronic spatial extent r2 (Bohr^2): 1103.6268
Zero-point vibrational energy (Hartree): 0.078788
Internal energy at 0 K (Hartree): -431.690516
Internal energy at 298.15 K (Hartree): -431.683428
Enthalpy at 298.15 K (Hartree): -431.682484
Free energy at 298.15 K (Hartree): -431.722498
Heat capacity at 298.15 K (cal/mol K): 25.81
Atomization energy at 0 K (kcal/mol): -1342.665319575
Atomization energy at 298.15 K (kcal/mol): -1348.883306256
Atomization enthalpy at 298.15 K (kcal/mol): -1355.401242239
Atomization free energy at 298.15 K (kcal/mol): -1259.353459681