Molecule SMILES: CC(=O)COCC1CC1
Rotational constants A, B, C (GHz): 5.33985, 0.6109, 0.57123
Dipole moment mu (Debye): 3.3407
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1981.229
Zero-point vibrational energy (Hartree): 0.179085
Internal energy at 0 K (Hartree): -424.218156
Internal energy at 298.15 K (Hartree): -424.20763
Enthalpy at 298.15 K (Hartree): -424.206685
Free energy at 298.15 K (Hartree): -424.255896
Heat capacity at 298.15 K (cal/mol K): 36.27
Atomization energy at 0 K (kcal/mol): -1981.8729698621
Atomization energy at 298.15 K (kcal/mol): -1993.931810315
Atomization enthalpy at 298.15 K (kcal/mol): -2005.786082834
Atomization free energy at 298.15 K (kcal/mol): -1842.6732759011