Molecule SMILES: OCC(O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.25134, 0.938, 0.80133
Dipole moment mu (Debye): 2.9154
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1446.0396
Zero-point vibrational energy (Hartree): 0.157979
Internal energy at 0 K (Hartree): -460.164936
Internal energy at 298.15 K (Hartree): -460.155465
Enthalpy at 298.15 K (Hartree): -460.154521
Free energy at 298.15 K (Hartree): -460.200118
Heat capacity at 298.15 K (cal/mol K): 34.539
Atomization energy at 0 K (kcal/mol): -1812.1437080331
Atomization energy at 298.15 K (kcal/mol): -1823.086837484
Atomization enthalpy at 298.15 K (kcal/mol): -1833.755745502
Atomization free energy at 298.15 K (kcal/mol): -1684.45378415