Molecule SMILES: COc1cnc(o1)C=O
Rotational constants A, B, C (GHz): 4.45835, 1.0172, 0.83262
Dipole moment mu (Debye): 5.9056
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.1667
Electronic spatial extent r2 (Bohr^2): 1292.038
Zero-point vibrational energy (Hartree): 0.100066
Internal energy at 0 K (Hartree): -473.847811
Internal energy at 298.15 K (Hartree): -473.839666
Enthalpy at 298.15 K (Hartree): -473.838722
Free energy at 298.15 K (Hartree): -473.881378
Heat capacity at 298.15 K (cal/mol K): 28.122
Atomization energy at 0 K (kcal/mol): -1465.225984892
Atomization energy at 298.15 K (kcal/mol): -1472.557800048
Atomization enthalpy at 298.15 K (kcal/mol): -1480.261728041
Atomization free energy at 298.15 K (kcal/mol): -1369.641931485