Molecule SMILES: COCc1cc([nH]n1)N
Rotational constants A, B, C (GHz): 4.80526, 0.82016, 0.72111
Dipole moment mu (Debye): 2.3758
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1564.4555
Zero-point vibrational energy (Hartree): 0.148428
Internal energy at 0 K (Hartree): -435.269562
Internal energy at 298.15 K (Hartree): -435.260207
Enthalpy at 298.15 K (Hartree): -435.259263
Free energy at 298.15 K (Hartree): -435.304578
Heat capacity at 298.15 K (cal/mol K): 33.264
Atomization energy at 0 K (kcal/mol): -1704.994036247
Atomization energy at 298.15 K (kcal/mol): -1715.120776489
Atomization enthalpy at 298.15 K (kcal/mol): -1725.196688502
Atomization free energy at 298.15 K (kcal/mol): -1583.4731533431