Molecule SMILES: CC(C)(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.98128, 1.5376, 1.3406
Dipole moment mu (Debye): 2.2296
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1028.8909
Zero-point vibrational energy (Hartree): 0.17337
Internal energy at 0 K (Hartree): -386.159671
Internal energy at 298.15 K (Hartree): -386.150013
Enthalpy at 298.15 K (Hartree): -386.149069
Free energy at 298.15 K (Hartree): -386.193412
Heat capacity at 298.15 K (cal/mol K): 35.788
Atomization energy at 0 K (kcal/mol): -1849.0211569451
Atomization energy at 298.15 K (kcal/mol): -1860.7354949571
Atomization enthalpy at 298.15 K (kcal/mol): -1871.998026489
Atomization free energy at 298.15 K (kcal/mol): -1716.4391728981