Molecule SMILES: ON=C1CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.86019, 1.21573, 1.15315
Dipole moment mu (Debye): 2.2934
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1097.5697
Zero-point vibrational energy (Hartree): 0.136426
Internal energy at 0 K (Hartree): -417.888469
Internal energy at 298.15 K (Hartree): -417.881068
Enthalpy at 298.15 K (Hartree): -417.880123
Free energy at 298.15 K (Hartree): -417.920328
Heat capacity at 298.15 K (cal/mol K): 29.525
Atomization energy at 0 K (kcal/mol): -1614.801540168
Atomization energy at 298.15 K (kcal/mol): -1625.266507761
Atomization enthalpy at 298.15 K (kcal/mol): -1634.74879626
Atomization free energy at 298.15 K (kcal/mol): -1498.293199156