Molecule SMILES: N=C1OC=CN=C1C#N
Rotational constants A, B, C (GHz): 3.15664, 1.56279, 1.04529
Dipole moment mu (Debye): 6.3574
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.1467
Electronic spatial extent r2 (Bohr^2): 1028.1341
Zero-point vibrational energy (Hartree): 0.078782
Internal energy at 0 K (Hartree): -431.689218
Internal energy at 298.15 K (Hartree): -431.682168
Enthalpy at 298.15 K (Hartree): -431.681224
Free energy at 298.15 K (Hartree): -431.721147
Heat capacity at 298.15 K (cal/mol K): 25.823
Atomization energy at 0 K (kcal/mol): -1341.850812893
Atomization energy at 298.15 K (kcal/mol): -1348.092644916
Atomization enthalpy at 298.15 K (kcal/mol): -1354.610580899
Atomization free energy at 298.15 K (kcal/mol): -1258.505695022