Molecule SMILES: N=C1OCC2C3NC1C23
Rotational constants A, B, C (GHz): 3.10371, 1.80234, 1.40836
Dipole moment mu (Debye): 3.5828
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 929.4552
Zero-point vibrational energy (Hartree): 0.139777
Internal energy at 0 K (Hartree): -417.968404
Internal energy at 298.15 K (Hartree): -417.961783
Enthalpy at 298.15 K (Hartree): -417.960839
Free energy at 298.15 K (Hartree): -417.999299
Heat capacity at 298.15 K (cal/mol K): 27.095
Atomization energy at 0 K (kcal/mol): -1664.9614720831
Atomization energy at 298.15 K (kcal/mol): -1675.915896696
Atomization enthalpy at 298.15 K (kcal/mol): -1685.398812704
Atomization free energy at 298.15 K (kcal/mol): -1547.848212395