Molecule SMILES: COc1ccc(o1)N
Rotational constants A, B, C (GHz): 4.43854, 1.5694, 1.1754
Dipole moment mu (Debye): 2.157
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.1865
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 984.9271
Zero-point vibrational energy (Hartree): 0.11867
Internal energy at 0 K (Hartree): -399.81125
Internal energy at 298.15 K (Hartree): -399.803239
Enthalpy at 298.15 K (Hartree): -399.802295
Free energy at 298.15 K (Hartree): -399.845048
Heat capacity at 298.15 K (cal/mol K): 28.416
Atomization energy at 0 K (kcal/mol): -1482.46491214
Atomization energy at 298.15 K (kcal/mol): -1490.769366246
Atomization enthalpy at 298.15 K (kcal/mol): -1499.066917753
Atomization free energy at 298.15 K (kcal/mol): -1383.0379936171