Molecule SMILES: Cc1ccn(c1)C
Rotational constants A, B, C (GHz): 6.6962, 1.99188, 1.56575
Dipole moment mu (Debye): 1.8384
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 805.9643
Zero-point vibrational energy (Hartree): 0.137493
Internal energy at 0 K (Hartree): -288.680991
Internal energy at 298.15 K (Hartree): -288.67366
Enthalpy at 298.15 K (Hartree): -288.672716
Free energy at 298.15 K (Hartree): -288.712459
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1577.583353869
Atomization energy at 298.15 K (kcal/mol): -1587.203694348
Atomization enthalpy at 298.15 K (kcal/mol): -1596.094869369
Atomization free energy at 298.15 K (kcal/mol): -1472.962543353