Molecule SMILES: CC(C)(COCCO)O
Rotational constants A, B, C (GHz): 3.27286, 0.73738, 0.70899
Dipole moment mu (Debye): 2.418
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1732.7512
Zero-point vibrational energy (Hartree): 0.202051
Internal energy at 0 K (Hartree): -462.55694
Internal energy at 298.15 K (Hartree): -462.545497
Enthalpy at 298.15 K (Hartree): -462.544552
Free energy at 298.15 K (Hartree): -462.594367
Heat capacity at 298.15 K (cal/mol K): 41.202
Atomization energy at 0 K (kcal/mol): -2057.4445062411
Atomization energy at 298.15 K (kcal/mol): -2070.70439892
Atomization enthalpy at 298.15 K (kcal/mol): -2083.744663449
Atomization free energy at 298.15 K (kcal/mol): -1904.421416519