Molecule SMILES: C1C2C1N1C3C=CC1C23
Rotational constants A, B, C (GHz): 4.53522, 1.61688, 1.56633
Dipole moment mu (Debye): 1.4228
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 897.186
Zero-point vibrational energy (Hartree): 0.150969
Internal energy at 0 K (Hartree): -364.73079
Internal energy at 298.15 K (Hartree): -364.724901
Enthalpy at 298.15 K (Hartree): -364.723957
Free energy at 298.15 K (Hartree): -364.760491
Heat capacity at 298.15 K (cal/mol K): 26.455
Atomization energy at 0 K (kcal/mol): -1801.136572664
Atomization energy at 298.15 K (kcal/mol): -1813.440141627
Atomization enthalpy at 298.15 K (kcal/mol): -1823.51605364
Atomization free energy at 298.15 K (kcal/mol): -1677.152716935