Molecule SMILES: C1CC2C=CC3NC23C1
Rotational constants A, B, C (GHz): 2.9055, 1.78003, 1.2854
Dipole moment mu (Debye): 1.685
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1021.0734
Zero-point vibrational energy (Hartree): 0.174709
Internal energy at 0 K (Hartree): -366.010222
Internal energy at 298.15 K (Hartree): -366.00317
Enthalpy at 298.15 K (Hartree): -366.002226
Free energy at 298.15 K (Hartree): -366.041472
Heat capacity at 298.15 K (cal/mol K): 29.416
Atomization energy at 0 K (kcal/mol): -1976.1400476381
Atomization energy at 298.15 K (kcal/mol): -1989.4909291221
Atomization enthalpy at 298.15 K (kcal/mol): -2000.752833145
Atomization free energy at 298.15 K (kcal/mol): -1839.7572415781