Molecule SMILES: CC(C)(C)C(=O)CO
Rotational constants A, B, C (GHz): 3.11298, 1.38632, 1.22719
Dipole moment mu (Debye): 3.7822
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1100.2709
Zero-point vibrational energy (Hartree): 0.173102
Internal energy at 0 K (Hartree): -386.155071
Internal energy at 298.15 K (Hartree): -386.144968
Enthalpy at 298.15 K (Hartree): -386.144024
Free energy at 298.15 K (Hartree): -386.189783
Heat capacity at 298.15 K (cal/mol K): 36.534
Atomization energy at 0 K (kcal/mol): -1846.1346155451
Atomization energy at 298.15 K (kcal/mol): -1857.5697120521
Atomization enthalpy at 298.15 K (kcal/mol): -1868.832243584
Atomization free energy at 298.15 K (kcal/mol): -1714.161942737