Molecule SMILES: Cc1ccn(c1OC)C
Rotational constants A, B, C (GHz): 1.95679, 1.86886, 1.02317
Dipole moment mu (Debye): 2.0203
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): 0.0512
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1209.1842
Zero-point vibrational energy (Hartree): 0.169797
Internal energy at 0 K (Hartree): -403.175395
Internal energy at 298.15 K (Hartree): -403.165325
Enthalpy at 298.15 K (Hartree): -403.164381
Free energy at 298.15 K (Hartree): -403.210817
Heat capacity at 298.15 K (cal/mol K): 35.451
Atomization energy at 0 K (kcal/mol): -1943.111738932
Atomization energy at 298.15 K (kcal/mol): -1954.568170745
Atomization enthalpy at 298.15 K (kcal/mol): -1965.830074768
Atomization free energy at 298.15 K (kcal/mol): -1809.0908767481