Molecule SMILES: Cc1c(cc[nH]1)N
Rotational constants A, B, C (GHz): 3.64667, 3.22757, 1.73951
Dipole moment mu (Debye): 1.4211
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.1744
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 713.5505
Zero-point vibrational energy (Hartree): 0.126463
Internal energy at 0 K (Hartree): -304.73336
Internal energy at 298.15 K (Hartree): -304.72601
Enthalpy at 298.15 K (Hartree): -304.725066
Free energy at 298.15 K (Hartree): -304.764728
Heat capacity at 298.15 K (cal/mol K): 26.72
Atomization energy at 0 K (kcal/mol): -1461.841201346
Atomization energy at 298.15 K (kcal/mol): -1470.560438901
Atomization enthalpy at 298.15 K (kcal/mol): -1478.858617917
Atomization free energy at 298.15 K (kcal/mol): -1363.535013897