Molecule SMILES: COc1cnn[nH]c1=O
Rotational constants A, B, C (GHz): 2.75458, 1.56913, 1.0061
Dipole moment mu (Debye): 2.8211
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1096.5884
Zero-point vibrational energy (Hartree): 0.102024
Internal energy at 0 K (Hartree): -469.99756
Internal energy at 298.15 K (Hartree): -469.990008
Enthalpy at 298.15 K (Hartree): -469.989064
Free energy at 298.15 K (Hartree): -470.029849
Heat capacity at 298.15 K (cal/mol K): 27.608
Atomization energy at 0 K (kcal/mol): -1398.319720294
Atomization energy at 298.15 K (kcal/mol): -1406.023020778
Atomization enthalpy at 298.15 K (kcal/mol): -1413.726948771
Atomization free energy at 298.15 K (kcal/mol): -1301.5735202191