Molecule SMILES: COC(C)CC=O
Rotational constants A, B, C (GHz): 4.39281, 1.5029, 1.19739
Dipole moment mu (Debye): 3.2661
Isotropic polarizability alpha (Bohr^3): 61.83
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 995.3581
Zero-point vibrational energy (Hartree): 0.144979
Internal energy at 0 K (Hartree): -346.857051
Internal energy at 298.15 K (Hartree): -346.848202
Enthalpy at 298.15 K (Hartree): -346.847258
Free energy at 298.15 K (Hartree): -346.891212
Heat capacity at 298.15 K (cal/mol K): 29.678
Atomization energy at 0 K (kcal/mol): -1563.3150542271
Atomization energy at 298.15 K (kcal/mol): -1572.870761279
Atomization enthalpy at 298.15 K (kcal/mol): -1582.354932305
Atomization free energy at 298.15 K (kcal/mol): -1453.494704137