Molecule SMILES: N=C1ON=CC=C1C#N
Rotational constants A, B, C (GHz): 3.20203, 1.49703, 1.02011
Dipole moment mu (Debye): 4.1944
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.1174
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 1044.9825
Zero-point vibrational energy (Hartree): 0.078271
Internal energy at 0 K (Hartree): -431.654793
Internal energy at 298.15 K (Hartree): -431.647639
Enthalpy at 298.15 K (Hartree): -431.646695
Free energy at 298.15 K (Hartree): -431.68684
Heat capacity at 298.15 K (cal/mol K): 26.082
Atomization energy at 0 K (kcal/mol): -1320.248815568
Atomization energy at 298.15 K (kcal/mol): -1326.4253866551
Atomization enthalpy at 298.15 K (kcal/mol): -1332.943322638
Atomization free energy at 298.15 K (kcal/mol): -1236.977743759