Molecule SMILES: N=C1C=COC=NC1=N
Rotational constants A, B, C (GHz): 2.75143, 1.73259, 1.06313
Dipole moment mu (Debye): 3.4664
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0656
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 1038.1139
Zero-point vibrational energy (Hartree): 0.10358
Internal energy at 0 K (Hartree): -432.874587
Internal energy at 298.15 K (Hartree): -432.867363
Enthalpy at 298.15 K (Hartree): -432.866418
Free energy at 298.15 K (Hartree): -432.908004
Heat capacity at 298.15 K (cal/mol K): 26.675
Atomization energy at 0 K (kcal/mol): -1457.8289088001
Atomization energy at 298.15 K (kcal/mol): -1465.738659745
Atomization enthalpy at 298.15 K (kcal/mol): -1473.441960229
Atomization free energy at 298.15 K (kcal/mol): -1362.046562549