Molecule SMILES: ON=C1C=CC2NC12
Rotational constants A, B, C (GHz): 4.96122, 1.64538, 1.3335
Dipole moment mu (Debye): 1.7672
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 881.553
Zero-point vibrational energy (Hartree): 0.108648
Internal energy at 0 K (Hartree): -378.656024
Internal energy at 298.15 K (Hartree): -378.649541
Enthalpy at 298.15 K (Hartree): -378.648597
Free energy at 298.15 K (Hartree): -378.686504
Heat capacity at 298.15 K (cal/mol K): 25.33
Atomization energy at 0 K (kcal/mol): -1373.130881525
Atomization energy at 298.15 K (kcal/mol): -1381.505616639
Atomization enthalpy at 298.15 K (kcal/mol): -1389.210172141
Atomization free energy at 298.15 K (kcal/mol): -1278.255285779