Molecule SMILES: C1OC1C1=CCC2NC12
Rotational constants A, B, C (GHz): 3.74608, 1.20466, 1.02755
Dipole moment mu (Debye): 2.7717
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1180.9963
Zero-point vibrational energy (Hartree): 0.149022
Internal energy at 0 K (Hartree): -401.903448
Internal energy at 298.15 K (Hartree): -401.895927
Enthalpy at 298.15 K (Hartree): -401.894983
Free energy at 298.15 K (Hartree): -401.935869
Heat capacity at 298.15 K (cal/mol K): 29.209
Atomization energy at 0 K (kcal/mol): -1772.8051688231
Atomization energy at 298.15 K (kcal/mol): -1784.084015589
Atomization enthalpy at 298.15 K (kcal/mol): -1794.159927602
Atomization free energy at 298.15 K (kcal/mol): -1650.2721139021