Molecule SMILES: COc1cnnoc1=O
Rotational constants A, B, C (GHz): 2.77642, 1.571, 1.00979
Dipole moment mu (Debye): 5.869
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1080.0593
Zero-point vibrational energy (Hartree): 0.087612
Internal energy at 0 K (Hartree): -489.848332
Internal energy at 298.15 K (Hartree): -489.840525
Enthalpy at 298.15 K (Hartree): -489.839581
Free energy at 298.15 K (Hartree): -489.880963
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1316.9487457371
Atomization energy at 298.15 K (kcal/mol): -1323.603478682
Atomization enthalpy at 298.15 K (kcal/mol): -1330.71441067
Atomization free energy at 298.15 K (kcal/mol): -1227.154717873