Molecule SMILES: COCc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.35318, 1.07786, 0.85237
Dipole moment mu (Debye): 1.2867
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.1728
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1365.0407
Zero-point vibrational energy (Hartree): 0.160252
Internal energy at 0 K (Hartree): -419.22375
Internal energy at 298.15 K (Hartree): -419.214434
Enthalpy at 298.15 K (Hartree): -419.21349
Free energy at 298.15 K (Hartree): -419.257873
Heat capacity at 298.15 K (cal/mol K): 34.528
Atomization energy at 0 K (kcal/mol): -1824.850765283
Atomization energy at 298.15 K (kcal/mol): -1835.8911586291
Atomization enthalpy at 298.15 K (kcal/mol): -1846.560066647
Atomization free energy at 298.15 K (kcal/mol): -1696.3921428751