Molecule SMILES: OCC1CC(O)(C1)C=O
Rotational constants A, B, C (GHz): 4.02963, 0.82626, 0.79696
Dipole moment mu (Debye): 2.9846
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1467.1473
Zero-point vibrational energy (Hartree): 0.157037
Internal energy at 0 K (Hartree): -460.156383
Internal energy at 298.15 K (Hartree): -460.146938
Enthalpy at 298.15 K (Hartree): -460.145994
Free energy at 298.15 K (Hartree): -460.191008
Heat capacity at 298.15 K (cal/mol K): 34.779
Atomization energy at 0 K (kcal/mol): -1806.7766235561
Atomization energy at 298.15 K (kcal/mol): -1817.736068241
Atomization enthalpy at 298.15 K (kcal/mol): -1828.404976259
Atomization free energy at 298.15 K (kcal/mol): -1678.7371771601