Molecule SMILES: COCc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 6.30637, 0.80017, 0.71648
Dipole moment mu (Debye): 4.5182
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1517.1076
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -475.061872
Internal energy at 298.15 K (Hartree): -475.053065
Enthalpy at 298.15 K (Hartree): -475.052121
Free energy at 298.15 K (Hartree): -475.096466
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1599.2085690271
Atomization energy at 298.15 K (kcal/mol): -1607.902078713
Atomization enthalpy at 298.15 K (kcal/mol): -1616.791998716
Atomization free energy at 298.15 K (kcal/mol): -1490.898005591