Molecule SMILES: COc1ccn[nH]1
Rotational constants A, B, C (GHz): 7.63907, 2.11279, 1.67281
Dipole moment mu (Debye): 3.1349
Isotropic polarizability alpha (Bohr^3): 55.69
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 710.3081
Zero-point vibrational energy (Hartree): 0.103609
Internal energy at 0 K (Hartree): -340.638326
Internal energy at 298.15 K (Hartree): -340.631969
Enthalpy at 298.15 K (Hartree): -340.631024
Free energy at 298.15 K (Hartree): -340.668795
Heat capacity at 298.15 K (cal/mol K): 22.691
Atomization energy at 0 K (kcal/mol): -1265.873278191
Atomization energy at 298.15 K (kcal/mol): -1273.437899186
Atomization enthalpy at 298.15 K (kcal/mol): -1280.549458683
Atomization free energy at 298.15 K (kcal/mol): -1180.117898251