Molecule SMILES: CC1CC2=C(NN=N2)O1
Rotational constants A, B, C (GHz): 4.4356, 1.30083, 1.0638
Dipole moment mu (Debye): 4.4475
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1097.3835
Zero-point vibrational energy (Hartree): 0.126525
Internal energy at 0 K (Hartree): -434.056282
Internal energy at 298.15 K (Hartree): -434.048957
Enthalpy at 298.15 K (Hartree): -434.048013
Free energy at 298.15 K (Hartree): -434.088634
Heat capacity at 298.15 K (cal/mol K): 27.885
Atomization energy at 0 K (kcal/mol): -1571.501536641
Atomization energy at 298.15 K (kcal/mol): -1581.125014665
Atomization enthalpy at 298.15 K (kcal/mol): -1590.0149346681
Atomization free energy at 298.15 K (kcal/mol): -1461.6799315331