Molecule SMILES: N=C1NC2=C(NC=C2)O1
Rotational constants A, B, C (GHz): 5.19956, 1.3491, 1.07222
Dipole moment mu (Debye): 3.441
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.1757
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1036.525
Zero-point vibrational energy (Hartree): 0.103698
Internal energy at 0 K (Hartree): -432.893389
Internal energy at 298.15 K (Hartree): -432.886311
Enthalpy at 298.15 K (Hartree): -432.885367
Free energy at 298.15 K (Hartree): -432.924739
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1469.627333018
Atomization energy at 298.15 K (kcal/mol): -1477.628700277
Atomization enthalpy at 298.15 K (kcal/mol): -1485.33262827
Atomization free energy at 298.15 K (kcal/mol): -1372.547925664