Molecule SMILES: CC1=NNC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.22707, 1.47429, 1.01829
Dipole moment mu (Debye): 2.0821
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1088.0916
Zero-point vibrational energy (Hartree): 0.101556
Internal energy at 0 K (Hartree): -470.049743
Internal energy at 298.15 K (Hartree): -470.041931
Enthalpy at 298.15 K (Hartree): -470.040987
Free energy at 298.15 K (Hartree): -470.082431
Heat capacity at 298.15 K (cal/mol K): 28.62
Atomization energy at 0 K (kcal/mol): -1431.065022441
Atomization energy at 298.15 K (kcal/mol): -1438.605170585
Atomization enthalpy at 298.15 K (kcal/mol): -1446.309098578
Atomization free energy at 298.15 K (kcal/mol): -1334.569198457