Molecule SMILES: CC(C)N1N=NOC1=N
Rotational constants A, B, C (GHz): 2.69321, 1.36225, 1.12872
Dipole moment mu (Debye): 2.3697
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1138.1935
Zero-point vibrational energy (Hartree): 0.134806
Internal energy at 0 K (Hartree): -451.291565
Internal energy at 298.15 K (Hartree): -451.282763
Enthalpy at 298.15 K (Hartree): -451.281819
Free energy at 298.15 K (Hartree): -451.326083
Heat capacity at 298.15 K (cal/mol K): 31.831
Atomization energy at 0 K (kcal/mol): -1570.19694543
Atomization energy at 298.15 K (kcal/mol): -1579.781517896
Atomization enthalpy at 298.15 K (kcal/mol): -1589.264433904
Atomization free energy at 298.15 K (kcal/mol): -1454.740937011