Molecule SMILES: CC1CC1N1C=CC=N1
Rotational constants A, B, C (GHz): 3.55099, 1.23984, 1.08188
Dipole moment mu (Debye): 2.1394
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1173.9687
Zero-point vibrational energy (Hartree): 0.161231
Internal energy at 0 K (Hartree): -382.078657
Internal energy at 298.15 K (Hartree): -382.070533
Enthalpy at 298.15 K (Hartree): -382.069589
Free energy at 298.15 K (Hartree): -382.111941
Heat capacity at 298.15 K (cal/mol K): 30.749
Atomization energy at 0 K (kcal/mol): -1870.4794547091
Atomization energy at 298.15 K (kcal/mol): -1882.2684662921
Atomization enthalpy at 298.15 K (kcal/mol): -1892.93737431
Atomization free energy at 298.15 K (kcal/mol): -1741.750375922