Molecule SMILES: C1C=CC2NC12
Rotational constants A, B, C (GHz): 6.50302, 4.64374, 3.2459
Dipole moment mu (Debye): 1.4999
Isotropic polarizability alpha (Bohr^3): 53.83
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 448.9341
Zero-point vibrational energy (Hartree): 0.11066
Internal energy at 0 K (Hartree): -249.332005
Internal energy at 298.15 K (Hartree): -249.32733
Enthalpy at 298.15 K (Hartree): -249.326385
Free energy at 298.15 K (Hartree): -249.359675
Heat capacity at 298.15 K (cal/mol K): 18.523
Atomization energy at 0 K (kcal/mol): -1262.782168857
Atomization energy at 298.15 K (kcal/mol): -1271.402887499
Atomization enthalpy at 298.15 K (kcal/mol): -1278.515074505
Atomization free energy at 298.15 K (kcal/mol): -1178.276159336