Molecule SMILES: CC1=CC=C(N1)C1CN1
Rotational constants A, B, C (GHz): 4.5182, 0.97775, 0.84704
Dipole moment mu (Debye): 2.7779
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1387.1884
Zero-point vibrational energy (Hartree): 0.161022
Internal energy at 0 K (Hartree): -382.085225
Internal energy at 298.15 K (Hartree): -382.076499
Enthalpy at 298.15 K (Hartree): -382.075555
Free energy at 298.15 K (Hartree): -382.120371
Heat capacity at 298.15 K (cal/mol K): 32.194
Atomization energy at 0 K (kcal/mol): -1874.600933821
Atomization energy at 298.15 K (kcal/mol): -1886.0121849861
Atomization enthalpy at 298.15 K (kcal/mol): -1896.681093004
Atomization free energy at 298.15 K (kcal/mol): -1747.040276792