Molecule SMILES: Cn1ccc(c1)N
Rotational constants A, B, C (GHz): 6.88602, 2.02282, 1.58289
Dipole moment mu (Debye): 1.8575
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 773.113
Zero-point vibrational energy (Hartree): 0.126581
Internal energy at 0 K (Hartree): -304.724431
Internal energy at 298.15 K (Hartree): -304.71724
Enthalpy at 298.15 K (Hartree): -304.716296
Free energy at 298.15 K (Hartree): -304.755642
Heat capacity at 298.15 K (cal/mol K): 26.188
Atomization energy at 0 K (kcal/mol): -1456.238173485
Atomization energy at 298.15 K (kcal/mol): -1465.057184971
Atomization enthalpy at 298.15 K (kcal/mol): -1473.355363987
Atomization free energy at 298.15 K (kcal/mol): -1357.833467123