Molecule SMILES: CC1(CO1)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.74725, 1.26297, 1.04594
Dipole moment mu (Debye): 4.5299
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1123.1637
Zero-point vibrational energy (Hartree): 0.125109
Internal energy at 0 K (Hartree): -434.047836
Internal energy at 298.15 K (Hartree): -434.040047
Enthalpy at 298.15 K (Hartree): -434.039103
Free energy at 298.15 K (Hartree): -434.080564
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1566.2015956271
Atomization energy at 298.15 K (kcal/mol): -1575.533909475
Atomization enthalpy at 298.15 K (kcal/mol): -1584.423829478
Atomization free energy at 298.15 K (kcal/mol): -1456.615933903