Molecule SMILES: ON=C1C=CNC2CC12
Rotational constants A, B, C (GHz): 3.29478, 1.34137, 1.03075
Dipole moment mu (Debye): 2.9669
Isotropic polarizability alpha (Bohr^3): 81.48
HOMO energy (Hartree): -0.1861
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.1785
Electronic spatial extent r2 (Bohr^2): 1134.8265
Zero-point vibrational energy (Hartree): 0.138076
Internal energy at 0 K (Hartree): -417.969117
Internal energy at 298.15 K (Hartree): -417.961438
Enthalpy at 298.15 K (Hartree): -417.960493
Free energy at 298.15 K (Hartree): -418.001054
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -1665.408886
Atomization energy at 298.15 K (kcal/mol): -1675.699406091
Atomization enthalpy at 298.15 K (kcal/mol): -1685.18169459
Atomization free energy at 298.15 K (kcal/mol): -1548.94949069