Molecule SMILES: CNc1noc(=O)n1C
Rotational constants A, B, C (GHz): 3.35377, 1.29774, 0.94784
Dipole moment mu (Debye): 6.5582
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1193.7072
Zero-point vibrational energy (Hartree): 0.124485
Internal energy at 0 K (Hartree): -471.225589
Internal energy at 298.15 K (Hartree): -471.216724
Enthalpy at 298.15 K (Hartree): -471.21578
Free energy at 298.15 K (Hartree): -471.259353
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1541.067350141
Atomization energy at 298.15 K (kcal/mol): -1549.723836796
Atomization enthalpy at 298.15 K (kcal/mol): -1558.613756799
Atomization free energy at 298.15 K (kcal/mol): -1431.875764069