Molecule SMILES: OC12C3CNC1=NCC23
Rotational constants A, B, C (GHz): 2.23188, 2.20229, 1.66894
Dipole moment mu (Debye): 2.7716
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 888.4302
Zero-point vibrational energy (Hartree): 0.138596
Internal energy at 0 K (Hartree): -417.936872
Internal energy at 298.15 K (Hartree): -417.930024
Enthalpy at 298.15 K (Hartree): -417.92908
Free energy at 298.15 K (Hartree): -417.967616
Heat capacity at 298.15 K (cal/mol K): 28.285
Atomization energy at 0 K (kcal/mol): -1645.174858295
Atomization energy at 298.15 K (kcal/mol): -1655.986838365
Atomization enthalpy at 298.15 K (kcal/mol): -1665.469754373
Atomization free energy at 298.15 K (kcal/mol): -1527.9668447481