Molecule SMILES: CN1CCC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.19985, 1.30891, 0.94745
Dipole moment mu (Debye): 4.7523
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1621
Electronic spatial extent r2 (Bohr^2): 1184.9692
Zero-point vibrational energy (Hartree): 0.124703
Internal energy at 0 K (Hartree): -434.085695
Internal energy at 298.15 K (Hartree): -434.076991
Enthalpy at 298.15 K (Hartree): -434.076046
Free energy at 298.15 K (Hartree): -434.119706
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1589.958458858
Atomization energy at 298.15 K (kcal/mol): -1598.7166019711
Atomization enthalpy at 298.15 K (kcal/mol): -1607.605894465
Atomization free energy at 298.15 K (kcal/mol): -1481.177891181