Molecule SMILES: CC(C)CC(=O)C=O
Rotational constants A, B, C (GHz): 3.55509, 1.14084, 0.97386
Dipole moment mu (Debye): 1.0622
Isotropic polarizability alpha (Bohr^3): 69.08
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1561
Electronic spatial extent r2 (Bohr^2): 1235.6546
Zero-point vibrational energy (Hartree): 0.15007
Internal energy at 0 K (Hartree): -384.970315
Internal energy at 298.15 K (Hartree): -384.960839
Enthalpy at 298.15 K (Hartree): -384.959895
Free energy at 298.15 K (Hartree): -385.005364
Heat capacity at 298.15 K (cal/mol K): 32.89
Atomization energy at 0 K (kcal/mol): -1730.5411826551
Atomization energy at 298.15 K (kcal/mol): -1740.5926218171
Atomization enthalpy at 298.15 K (kcal/mol): -1750.669161339
Atomization free energy at 298.15 K (kcal/mol): -1612.150942152