Molecule SMILES: C1CC2=CC3NC3C12
Rotational constants A, B, C (GHz): 4.33617, 2.11952, 1.73138
Dipole moment mu (Debye): 1.0975
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 789.7101
Zero-point vibrational energy (Hartree): 0.145215
Internal energy at 0 K (Hartree): -326.676214
Internal energy at 298.15 K (Hartree): -326.67018
Enthalpy at 298.15 K (Hartree): -326.669236
Free energy at 298.15 K (Hartree): -326.706025
Heat capacity at 298.15 K (cal/mol K): 25.082
Atomization energy at 0 K (kcal/mol): -1670.7376924281
Atomization energy at 298.15 K (kcal/mol): -1682.0610923331
Atomization enthalpy at 298.15 K (kcal/mol): -1691.54463585
Atomization free energy at 298.15 K (kcal/mol): -1555.9499810941