Molecule SMILES: CC(C)CC(=O)CO
Rotational constants A, B, C (GHz): 4.6756, 0.94794, 0.89296
Dipole moment mu (Debye): 2.8583
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1367.0193
Zero-point vibrational energy (Hartree): 0.174023
Internal energy at 0 K (Hartree): -386.167905
Internal energy at 298.15 K (Hartree): -386.158059
Enthalpy at 298.15 K (Hartree): -386.157115
Free energy at 298.15 K (Hartree): -386.2034
Heat capacity at 298.15 K (cal/mol K): 34.934
Atomization energy at 0 K (kcal/mol): -1854.1880660511
Atomization energy at 298.15 K (kcal/mol): -1865.784432371
Atomization enthalpy at 298.15 K (kcal/mol): -1877.046963903
Atomization free energy at 298.15 K (kcal/mol): -1722.70673279