Molecule SMILES: CC1=CC2OC3C2NC13
Rotational constants A, B, C (GHz): 3.01011, 1.77046, 1.49868
Dipole moment mu (Debye): 1.6055
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 943.3511
Zero-point vibrational energy (Hartree): 0.149979
Internal energy at 0 K (Hartree): -401.901183
Internal energy at 298.15 K (Hartree): -401.894391
Enthalpy at 298.15 K (Hartree): -401.893447
Free energy at 298.15 K (Hartree): -401.932061
Heat capacity at 298.15 K (cal/mol K): 28.175
Atomization energy at 0 K (kcal/mol): -1771.3838609381
Atomization energy at 298.15 K (kcal/mol): -1783.120161765
Atomization enthalpy at 298.15 K (kcal/mol): -1793.196073778
Atomization free energy at 298.15 K (kcal/mol): -1647.88255963