Molecule SMILES: CC1=CC2NC2C1
Rotational constants A, B, C (GHz): 6.06599, 2.24272, 1.87717
Dipole moment mu (Debye): 1.3652
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 718.2698
Zero-point vibrational energy (Hartree): 0.138302
Internal energy at 0 K (Hartree): -288.628801
Internal energy at 298.15 K (Hartree): -288.622544
Enthalpy at 298.15 K (Hartree): -288.6216
Free energy at 298.15 K (Hartree): -288.658547
Heat capacity at 298.15 K (cal/mol K): 24.451
Atomization energy at 0 K (kcal/mol): -1544.833659159
Atomization energy at 298.15 K (kcal/mol): -1555.1279443041
Atomization enthalpy at 298.15 K (kcal/mol): -1564.019119325
Atomization free energy at 298.15 K (kcal/mol): -1439.132278145