Molecule SMILES: CN(C)C1=CNC(=N)O1
Rotational constants A, B, C (GHz): 3.56926, 1.07312, 0.99036
Dipole moment mu (Debye): 3.1637
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1269.179
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -435.275941
Internal energy at 298.15 K (Hartree): -435.266563
Enthalpy at 298.15 K (Hartree): -435.265619
Free energy at 298.15 K (Hartree): -435.310678
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1708.996916158
Atomization energy at 298.15 K (kcal/mol): -1719.1092236931
Atomization enthalpy at 298.15 K (kcal/mol): -1729.185135706
Atomization free energy at 298.15 K (kcal/mol): -1587.300958243