Molecule SMILES: COc1cnc[nH]c1=O
Rotational constants A, B, C (GHz): 2.70961, 1.57877, 1.00392
Dipole moment mu (Debye): 1.9848
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1115.2255
Zero-point vibrational energy (Hartree): 0.114754
Internal energy at 0 K (Hartree): -453.99947
Internal energy at 298.15 K (Hartree): -453.991877
Enthalpy at 298.15 K (Hartree): -453.990932
Free energy at 298.15 K (Hartree): -454.031739
Heat capacity at 298.15 K (cal/mol K): 28.221
Atomization energy at 0 K (kcal/mol): -1548.122433828
Atomization energy at 298.15 K (kcal/mol): -1556.689186696
Atomization enthalpy at 298.15 K (kcal/mol): -1564.985483185
Atomization free energy at 298.15 K (kcal/mol): -1444.9863096061