Molecule SMILES: OCC(O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 4.18337, 0.79422, 0.70231
Dipole moment mu (Debye): 2.404
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1554.3216
Zero-point vibrational energy (Hartree): 0.157042
Internal energy at 0 K (Hartree): -460.161811
Internal energy at 298.15 K (Hartree): -460.152341
Enthalpy at 298.15 K (Hartree): -460.151397
Free energy at 298.15 K (Hartree): -460.196974
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1810.1827424081
Atomization energy at 298.15 K (kcal/mol): -1821.126499368
Atomization enthalpy at 298.15 K (kcal/mol): -1831.795407386
Atomization free energy at 298.15 K (kcal/mol): -1682.480895854