Molecule SMILES: CC1CC2=NNN=C2O1
Rotational constants A, B, C (GHz): 4.50022, 1.31152, 1.06679
Dipole moment mu (Debye): 2.061
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1093.7969
Zero-point vibrational energy (Hartree): 0.127057
Internal energy at 0 K (Hartree): -434.067186
Internal energy at 298.15 K (Hartree): -434.059836
Enthalpy at 298.15 K (Hartree): -434.058892
Free energy at 298.15 K (Hartree): -434.099377
Heat capacity at 298.15 K (cal/mol K): 27.81
Atomization energy at 0 K (kcal/mol): -1578.343894777
Atomization energy at 298.15 K (kcal/mol): -1587.951685076
Atomization enthalpy at 298.15 K (kcal/mol): -1596.8416050791
Atomization free energy at 298.15 K (kcal/mol): -1468.4212607201