Molecule SMILES: COc1cn(cn1)C=O
Rotational constants A, B, C (GHz): 6.89512, 0.88919, 0.79155
Dipole moment mu (Debye): 1.8107
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1367.6529
Zero-point vibrational energy (Hartree): 0.112878
Internal energy at 0 K (Hartree): -453.988565
Internal energy at 298.15 K (Hartree): -453.980338
Enthalpy at 298.15 K (Hartree): -453.979394
Free energy at 298.15 K (Hartree): -454.021983
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1541.279448183
Atomization energy at 298.15 K (kcal/mol): -1549.448360345
Atomization enthalpy at 298.15 K (kcal/mol): -1557.745284343
Atomization free energy at 298.15 K (kcal/mol): -1438.864331802