Molecule SMILES: CC(C)C1OC1CC=O
Rotational constants A, B, C (GHz): 2.3649, 1.09656, 0.8195
Dipole moment mu (Debye): 0.9855
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1444.2463
Zero-point vibrational energy (Hartree): 0.179213
Internal energy at 0 K (Hartree): -424.221847
Internal energy at 298.15 K (Hartree): -424.211518
Enthalpy at 298.15 K (Hartree): -424.210574
Free energy at 298.15 K (Hartree): -424.258272
Heat capacity at 298.15 K (cal/mol K): 36.683
Atomization energy at 0 K (kcal/mol): -1984.1891055811
Atomization energy at 298.15 K (kcal/mol): -1996.371565307
Atomization enthalpy at 298.15 K (kcal/mol): -2008.2264653351
Atomization free energy at 298.15 K (kcal/mol): -1844.164237285