Molecule SMILES: CC(CO)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.84333, 0.80063, 0.6973
Dipole moment mu (Debye): 3.1253
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1601.9076
Zero-point vibrational energy (Hartree): 0.180003
Internal energy at 0 K (Hartree): -424.233686
Internal energy at 298.15 K (Hartree): -424.22368
Enthalpy at 298.15 K (Hartree): -424.222736
Free energy at 298.15 K (Hartree): -424.269102
Heat capacity at 298.15 K (cal/mol K): 36.638
Atomization energy at 0 K (kcal/mol): -1991.618184632
Atomization energy at 298.15 K (kcal/mol): -2004.003329765
Atomization enthalpy at 298.15 K (kcal/mol): -2015.858229793
Atomization free energy at 298.15 K (kcal/mol): -1850.960159755