Molecule SMILES: CCOC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.12396, 1.00735, 0.87972
Dipole moment mu (Debye): 3.6838
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1388.6026
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -460.219075
Internal energy at 298.15 K (Hartree): -460.210093
Enthalpy at 298.15 K (Hartree): -460.209149
Free energy at 298.15 K (Hartree): -460.253943
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1846.1164177841
Atomization energy at 298.15 K (kcal/mol): -1857.3663991361
Atomization enthalpy at 298.15 K (kcal/mol): -1868.035307154
Atomization free energy at 298.15 K (kcal/mol): -1718.229456075