Molecule SMILES: CCOC(=O)C1CCC1
Rotational constants A, B, C (GHz): 4.5892, 0.75465, 0.72813
Dipole moment mu (Debye): 1.6851
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1676.344
Zero-point vibrational energy (Hartree): 0.181936
Internal energy at 0 K (Hartree): -424.259424
Internal energy at 298.15 K (Hartree): -424.249635
Enthalpy at 298.15 K (Hartree): -424.248691
Free energy at 298.15 K (Hartree): -424.296479
Heat capacity at 298.15 K (cal/mol K): 34.578
Atomization energy at 0 K (kcal/mol): -2007.7690112741
Atomization energy at 298.15 K (kcal/mol): -2020.29032586
Atomization enthalpy at 298.15 K (kcal/mol): -2032.145225888
Atomization free energy at 298.15 K (kcal/mol): -1868.139473648