Molecule SMILES: CC1C(O)C2=CN=NN12
Rotational constants A, B, C (GHz): 3.14794, 1.50608, 1.11567
Dipole moment mu (Debye): 3.8256
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1059.4135
Zero-point vibrational energy (Hartree): 0.125468
Internal energy at 0 K (Hartree): -434.025718
Internal energy at 298.15 K (Hartree): -434.017946
Enthalpy at 298.15 K (Hartree): -434.017002
Free energy at 298.15 K (Hartree): -434.058189
Heat capacity at 298.15 K (cal/mol K): 28.828
Atomization energy at 0 K (kcal/mol): -1552.3223515651
Atomization energy at 298.15 K (kcal/mol): -1561.665333066
Atomization enthalpy at 298.15 K (kcal/mol): -1570.555253069
Atomization free energy at 298.15 K (kcal/mol): -1442.5754200281