Molecule SMILES: N=C1OC=CC=NC1=N
Rotational constants A, B, C (GHz): 2.37582, 1.93698, 1.30823
Dipole moment mu (Debye): 4.7745
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.072
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 956.8397
Zero-point vibrational energy (Hartree): 0.102531
Internal energy at 0 K (Hartree): -432.869292
Internal energy at 298.15 K (Hartree): -432.861983
Enthalpy at 298.15 K (Hartree): -432.861039
Free energy at 298.15 K (Hartree): -432.901496
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1454.506248645
Atomization energy at 298.15 K (kcal/mol): -1462.3626613251
Atomization enthalpy at 298.15 K (kcal/mol): -1470.066589318
Atomization free energy at 298.15 K (kcal/mol): -1357.9627339771