Molecule SMILES: CC(C)(C)C(O)CC=O
Rotational constants A, B, C (GHz): 2.69589, 0.90451, 0.81876
Dipole moment mu (Debye): 3.2815
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1526.7751
Zero-point vibrational energy (Hartree): 0.201416
Internal energy at 0 K (Hartree): -425.44202
Internal energy at 298.15 K (Hartree): -425.430737
Enthalpy at 298.15 K (Hartree): -425.429793
Free energy at 298.15 K (Hartree): -425.478576
Heat capacity at 298.15 K (cal/mol K): 41.283
Atomization energy at 0 K (kcal/mol): -2122.0070247241
Atomization energy at 298.15 K (kcal/mol): -2135.3679463521
Atomization enthalpy at 298.15 K (kcal/mol): -2148.4088383901
Atomization free energy at 298.15 K (kcal/mol): -1968.693398335