Molecule SMILES: CC1=NN(C=O)C(=N)N1
Rotational constants A, B, C (GHz): 2.61222, 1.4649, 0.9441
Dipole moment mu (Debye): 6.8921
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1179.7412
Zero-point vibrational energy (Hartree): 0.112924
Internal energy at 0 K (Hartree): -450.166446
Internal energy at 298.15 K (Hartree): -450.158084
Enthalpy at 298.15 K (Hartree): -450.15714
Free energy at 298.15 K (Hartree): -450.199536
Heat capacity at 298.15 K (cal/mol K): 30.222
Atomization energy at 0 K (kcal/mol): -1492.026266773
Atomization energy at 298.15 K (kcal/mol): -1500.109837711
Atomization enthalpy at 298.15 K (kcal/mol): -1508.406761709
Atomization free energy at 298.15 K (kcal/mol): -1389.045137274