Molecule SMILES: Cn1ccc(c1OC)N
Rotational constants A, B, C (GHz): 1.96574, 1.90031, 1.02991
Dipole moment mu (Debye): 1.1933
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.1664
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1177.7239
Zero-point vibrational energy (Hartree): 0.158915
Internal energy at 0 K (Hartree): -419.218606
Internal energy at 298.15 K (Hartree): -419.2086
Enthalpy at 298.15 K (Hartree): -419.207656
Free energy at 298.15 K (Hartree): -419.254105
Heat capacity at 298.15 K (cal/mol K): 35.293
Atomization energy at 0 K (kcal/mol): -1821.6228589871
Atomization energy at 298.15 K (kcal/mol): -1832.230271123
Atomization enthalpy at 298.15 K (kcal/mol): -1842.899179141
Atomization free energy at 298.15 K (kcal/mol): -1694.027688963