Molecule SMILES: CC(O)C1CCOC1=O
Rotational constants A, B, C (GHz): 2.71029, 1.33789, 1.10954
Dipole moment mu (Debye): 3.5928
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1162.6198
Zero-point vibrational energy (Hartree): 0.159936
Internal energy at 0 K (Hartree): -460.215822
Internal energy at 298.15 K (Hartree): -460.207146
Enthalpy at 298.15 K (Hartree): -460.206202
Free energy at 298.15 K (Hartree): -460.249253
Heat capacity at 298.15 K (cal/mol K): 32.634
Atomization energy at 0 K (kcal/mol): -1844.0751310071
Atomization energy at 298.15 K (kcal/mol): -1855.5171301131
Atomization enthalpy at 298.15 K (kcal/mol): -1866.1860381311
Atomization free energy at 298.15 K (kcal/mol): -1715.286438865