Molecule SMILES: N=C1OC=CN=CC1=N
Rotational constants A, B, C (GHz): 2.50095, 1.85293, 1.2111
Dipole moment mu (Debye): 2.2819
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 985.1838
Zero-point vibrational energy (Hartree): 0.101991
Internal energy at 0 K (Hartree): -432.853948
Internal energy at 298.15 K (Hartree): -432.846483
Enthalpy at 298.15 K (Hartree): -432.845539
Free energy at 298.15 K (Hartree): -432.88671
Heat capacity at 298.15 K (cal/mol K): 27.409
Atomization energy at 0 K (kcal/mol): -1444.877750549
Atomization energy at 298.15 K (kcal/mol): -1452.636271825
Atomization enthalpy at 298.15 K (kcal/mol): -1460.340199818
Atomization free energy at 298.15 K (kcal/mol): -1348.684385903