Molecule SMILES: CC(C)C(C)(O)CO
Rotational constants A, B, C (GHz): 2.97322, 1.4869, 1.2598
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1093.3459
Zero-point vibrational energy (Hartree): 0.197484
Internal energy at 0 K (Hartree): -387.345222
Internal energy at 298.15 K (Hartree): -387.334883
Enthalpy at 298.15 K (Hartree): -387.333939
Free energy at 298.15 K (Hartree): -387.379578
Heat capacity at 298.15 K (cal/mol K): 38.628
Atomization energy at 0 K (kcal/mol): -1965.11345949
Atomization energy at 298.15 K (kcal/mol): -1978.1775693611
Atomization enthalpy at 298.15 K (kcal/mol): -1990.626092903
Atomization free energy at 298.15 K (kcal/mol): -1819.546431706