Molecule SMILES: OCC(O)(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.69775, 1.23299, 1.04219
Dipole moment mu (Debye): 1.7054
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1209.8813
Zero-point vibrational energy (Hartree): 0.157493
Internal energy at 0 K (Hartree): -460.152078
Internal energy at 298.15 K (Hartree): -460.142699
Enthalpy at 298.15 K (Hartree): -460.141755
Free energy at 298.15 K (Hartree): -460.18629
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1804.0751973111
Atomization energy at 298.15 K (kcal/mol): -1815.07605759
Atomization enthalpy at 298.15 K (kcal/mol): -1825.744965608
Atomization free energy at 298.15 K (kcal/mol): -1675.776589698