Molecule SMILES: CNC1=C(C)NC(=N)O1
Rotational constants A, B, C (GHz): 2.37908, 1.40477, 0.93302
Dipole moment mu (Debye): 3.2936
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1266.6497
Zero-point vibrational energy (Hartree): 0.147347
Internal energy at 0 K (Hartree): -435.291508
Internal energy at 298.15 K (Hartree): -435.281966
Enthalpy at 298.15 K (Hartree): -435.281022
Free energy at 298.15 K (Hartree): -435.32613
Heat capacity at 298.15 K (cal/mol K): 34.343
Atomization energy at 0 K (kcal/mol): -1718.7653487611
Atomization energy at 298.15 K (kcal/mol): -1728.7747448201
Atomization enthalpy at 298.15 K (kcal/mol): -1738.850656833
Atomization free energy at 298.15 K (kcal/mol): -1596.997227311