Molecule SMILES: CC1=CC2(CO2)C2NC12
Rotational constants A, B, C (GHz): 3.12222, 1.41628, 1.1098
Dipole moment mu (Debye): 3.2343
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1124.9271
Zero-point vibrational energy (Hartree): 0.147852
Internal energy at 0 K (Hartree): -401.908167
Internal energy at 298.15 K (Hartree): -401.900345
Enthalpy at 298.15 K (Hartree): -401.899401
Free energy at 298.15 K (Hartree): -401.940288
Heat capacity at 298.15 K (cal/mol K): 30.661
Atomization energy at 0 K (kcal/mol): -1775.7663837941
Atomization energy at 298.15 K (kcal/mol): -1786.8563503511
Atomization enthalpy at 298.15 K (kcal/mol): -1796.932262364
Atomization free energy at 298.15 K (kcal/mol): -1653.0450761731