Molecule SMILES: COc1cccc(c1)N
Rotational constants A, B, C (GHz): 3.61164, 1.13114, 0.86682
Dipole moment mu (Debye): 1.0092
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1318.5729
Zero-point vibrational energy (Hartree): 0.149375
Internal energy at 0 K (Hartree): -402.009692
Internal energy at 298.15 K (Hartree): -402.001369
Enthalpy at 298.15 K (Hartree): -402.000425
Free energy at 298.15 K (Hartree): -402.042371
Heat capacity at 298.15 K (cal/mol K): 32.363
Atomization energy at 0 K (kcal/mol): -1839.474235019
Atomization energy at 298.15 K (kcal/mol): -1850.249819567
Atomization enthalpy at 298.15 K (kcal/mol): -1860.32573158
Atomization free energy at 298.15 K (kcal/mol): -1717.1030774201