Molecule SMILES: CC(C)(C)OCCC=O
Rotational constants A, B, C (GHz): 3.78893, 0.62735, 0.62442
Dipole moment mu (Debye): 3.1247
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1905.6272
Zero-point vibrational energy (Hartree): 0.200767
Internal energy at 0 K (Hartree): -425.438992
Internal energy at 298.15 K (Hartree): -425.427516
Enthalpy at 298.15 K (Hartree): -425.426571
Free energy at 298.15 K (Hartree): -425.476915
Heat capacity at 298.15 K (cal/mol K): 40.562
Atomization energy at 0 K (kcal/mol): -2120.1069274721
Atomization energy at 298.15 K (kcal/mol): -2133.3467398631
Atomization enthalpy at 298.15 K (kcal/mol): -2146.3870043921
Atomization free energy at 298.15 K (kcal/mol): -1967.651105886