Molecule SMILES: CCc1nccc(n1)N
Rotational constants A, B, C (GHz): 3.01385, 1.25727, 0.9567
Dipole moment mu (Debye): 3.1032
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1256.4265
Zero-point vibrational energy (Hartree): 0.149856
Internal energy at 0 K (Hartree): -398.208247
Internal energy at 298.15 K (Hartree): -398.199748
Enthalpy at 298.15 K (Hartree): -398.198804
Free energy at 298.15 K (Hartree): -398.242075
Heat capacity at 298.15 K (cal/mol K): 31.914
Atomization energy at 0 K (kcal/mol): -1803.194174675
Atomization energy at 298.15 K (kcal/mol): -1813.8586901301
Atomization enthalpy at 298.15 K (kcal/mol): -1823.934602143
Atomization free energy at 298.15 K (kcal/mol): -1681.183834751