Molecule SMILES: COc1coc(n1)C=O
Rotational constants A, B, C (GHz): 4.86346, 0.98323, 0.82213
Dipole moment mu (Debye): 3.4054
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1308.3487
Zero-point vibrational energy (Hartree): 0.100299
Internal energy at 0 K (Hartree): -473.850038
Internal energy at 298.15 K (Hartree): -473.841954
Enthalpy at 298.15 K (Hartree): -473.84101
Free energy at 298.15 K (Hartree): -473.883419
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1466.6234474351
Atomization energy at 298.15 K (kcal/mol): -1473.99354064
Atomization enthalpy at 298.15 K (kcal/mol): -1481.697468633
Atomization free energy at 298.15 K (kcal/mol): -1370.9226773541