Molecule SMILES: C1CC2=CC3NC3C2O1
Rotational constants A, B, C (GHz): 3.34509, 1.65084, 1.33133
Dipole moment mu (Debye): 1.7452
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 981.0294
Zero-point vibrational energy (Hartree): 0.151008
Internal energy at 0 K (Hartree): -401.919153
Internal energy at 298.15 K (Hartree): -401.912323
Enthalpy at 298.15 K (Hartree): -401.911379
Free energy at 298.15 K (Hartree): -401.950434
Heat capacity at 298.15 K (cal/mol K): 27.525
Atomization energy at 0 K (kcal/mol): -1782.660197668
Atomization energy at 298.15 K (kcal/mol): -1794.3726531531
Atomization enthalpy at 298.15 K (kcal/mol): -1804.448565166
Atomization free energy at 298.15 K (kcal/mol): -1659.411782487