Molecule SMILES: Cc1coc(c1C)C=O
Rotational constants A, B, C (GHz): 3.23624, 1.22337, 0.89763
Dipole moment mu (Debye): 4.8339
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1264.7039
Zero-point vibrational energy (Hartree): 0.134628
Internal energy at 0 K (Hartree): -421.882161
Internal energy at 298.15 K (Hartree): -421.873167
Enthalpy at 298.15 K (Hartree): -421.872222
Free energy at 298.15 K (Hartree): -421.916133
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1771.7183232351
Atomization energy at 298.15 K (kcal/mol): -1781.1842965001
Atomization enthalpy at 298.15 K (kcal/mol): -1790.6665849991
Atomization free energy at 298.15 K (kcal/mol): -1656.896098906