Molecule SMILES: N#CC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.83922, 1.80231, 1.55697
Dipole moment mu (Debye): 4.4147
Isotropic polarizability alpha (Bohr^3): 58.72
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 779.6817
Zero-point vibrational energy (Hartree): 0.085306
Internal energy at 0 K (Hartree): -377.522647
Internal energy at 298.15 K (Hartree): -377.516606
Enthalpy at 298.15 K (Hartree): -377.515662
Free energy at 298.15 K (Hartree): -377.552813
Heat capacity at 298.15 K (cal/mol K): 22.79
Atomization energy at 0 K (kcal/mol): -1289.778233546
Atomization energy at 298.15 K (kcal/mol): -1296.6532221501
Atomization enthalpy at 298.15 K (kcal/mol): -1303.171785642
Atomization free energy at 298.15 K (kcal/mol): -1208.076561746