Molecule SMILES: OC1CC2=CC3NC3C12
Rotational constants A, B, C (GHz): 2.9193, 1.80073, 1.45001
Dipole moment mu (Debye): 2.7123
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 939.7669
Zero-point vibrational energy (Hartree): 0.150221
Internal energy at 0 K (Hartree): -401.895858
Internal energy at 298.15 K (Hartree): -401.889035
Enthalpy at 298.15 K (Hartree): -401.888091
Free energy at 298.15 K (Hartree): -401.926728
Heat capacity at 298.15 K (cal/mol K): 28.656
Atomization energy at 0 K (kcal/mol): -1768.042375513
Atomization energy at 298.15 K (kcal/mol): -1779.7592235611
Atomization enthalpy at 298.15 K (kcal/mol): -1789.835135574
Atomization free energy at 298.15 K (kcal/mol): -1644.5360541331