Molecule SMILES: COc1cc(on1)N
Rotational constants A, B, C (GHz): 7.32459, 1.29958, 1.11258
Dipole moment mu (Debye): 2.5287
Isotropic polarizability alpha (Bohr^3): 61.48
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1018.8305
Zero-point vibrational energy (Hartree): 0.107562
Internal energy at 0 K (Hartree): -415.84819
Internal energy at 298.15 K (Hartree): -415.840676
Enthalpy at 298.15 K (Hartree): -415.839732
Free energy at 298.15 K (Hartree): -415.87987
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1357.040923256
Atomization energy at 298.15 K (kcal/mol): -1364.768069082
Atomization enthalpy at 298.15 K (kcal/mol): -1372.4726245841
Atomization free energy at 298.15 K (kcal/mol): -1262.662314638