Molecule SMILES: CC(C)C(C=O)C(C)O
Rotational constants A, B, C (GHz): 1.79722, 1.38028, 0.91865
Dipole moment mu (Debye): 3.1523
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1387.9717
Zero-point vibrational energy (Hartree): 0.201601
Internal energy at 0 K (Hartree): -425.442436
Internal energy at 298.15 K (Hartree): -425.430938
Enthalpy at 298.15 K (Hartree): -425.429994
Free energy at 298.15 K (Hartree): -425.479889
Heat capacity at 298.15 K (cal/mol K): 41.047
Atomization energy at 0 K (kcal/mol): -2122.2680684681
Atomization energy at 298.15 K (kcal/mol): -2135.4940756611
Atomization enthalpy at 298.15 K (kcal/mol): -2148.5349676991
Atomization free energy at 298.15 K (kcal/mol): -1969.5173176521