Molecule SMILES: CC1=C(NN=N1)C1CO1
Rotational constants A, B, C (GHz): 3.07682, 1.32074, 0.98764
Dipole moment mu (Debye): 4.2232
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1168.3674
Zero-point vibrational energy (Hartree): 0.124953
Internal energy at 0 K (Hartree): -434.047689
Internal energy at 298.15 K (Hartree): -434.03953
Enthalpy at 298.15 K (Hartree): -434.038586
Free energy at 298.15 K (Hartree): -434.081525
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1566.109351804
Atomization energy at 298.15 K (kcal/mol): -1575.209487322
Atomization enthalpy at 298.15 K (kcal/mol): -1584.099407325
Atomization free energy at 298.15 K (kcal/mol): -1457.218970052