Molecule SMILES: CCC(=O)CC(C)(C)O
Rotational constants A, B, C (GHz): 3.3915, 0.84275, 0.80161
Dipole moment mu (Debye): 3.3863
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1594.2652
Zero-point vibrational energy (Hartree): 0.20175
Internal energy at 0 K (Hartree): -425.466608
Internal energy at 298.15 K (Hartree): -425.455484
Enthalpy at 298.15 K (Hartree): -425.45454
Free energy at 298.15 K (Hartree): -425.50316
Heat capacity at 298.15 K (cal/mol K): 40.835
Atomization energy at 0 K (kcal/mol): -2137.4362160161
Atomization energy at 298.15 K (kcal/mol): -2150.8969115751
Atomization enthalpy at 298.15 K (kcal/mol): -2163.937803613
Atomization free energy at 298.15 K (kcal/mol): -1984.120079591