Molecule SMILES: CC(C)C1OCC1=O
Rotational constants A, B, C (GHz): 3.10704, 1.70755, 1.17643
Dipole moment mu (Debye): 0.9827
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1033.0148
Zero-point vibrational energy (Hartree): 0.151583
Internal energy at 0 K (Hartree): -384.944551
Internal energy at 298.15 K (Hartree): -384.935956
Enthalpy at 298.15 K (Hartree): -384.935012
Free energy at 298.15 K (Hartree): -384.977755
Heat capacity at 298.15 K (cal/mol K): 31.085
Atomization energy at 0 K (kcal/mol): -1714.374040779
Atomization energy at 298.15 K (kcal/mol): -1724.97831537
Atomization enthalpy at 298.15 K (kcal/mol): -1735.054854892
Atomization free energy at 298.15 K (kcal/mol): -1594.826046171