Molecule SMILES: CC(C)(CC=O)CO
Rotational constants A, B, C (GHz): 4.04319, 1.08637, 1.07103
Dipole moment mu (Debye): 3.2509
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1185.1394
Zero-point vibrational energy (Hartree): 0.173276
Internal energy at 0 K (Hartree): -386.149663
Internal energy at 298.15 K (Hartree): -386.139542
Enthalpy at 298.15 K (Hartree): -386.138597
Free energy at 298.15 K (Hartree): -386.184961
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -1842.741046873
Atomization energy at 298.15 K (kcal/mol): -1854.1648482181
Atomization enthalpy at 298.15 K (kcal/mol): -1865.426752241
Atomization free energy at 298.15 K (kcal/mol): -1711.136094339