Molecule SMILES: C1CCOC(=O)C1
Rotational constants A, B, C (GHz): 4.65567, 2.54744, 1.76179
Dipole moment mu (Debye): 4.4766
Isotropic polarizability alpha (Bohr^3): 57.07
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 707.0969
Zero-point vibrational energy (Hartree): 0.12717
Internal energy at 0 K (Hartree): -345.703157
Internal energy at 298.15 K (Hartree): -345.696903
Enthalpy at 298.15 K (Hartree): -345.695959
Free energy at 298.15 K (Hartree): -345.73348
Heat capacity at 298.15 K (cal/mol K): 23.189
Atomization energy at 0 K (kcal/mol): -1467.087804095
Atomization energy at 298.15 K (kcal/mol): -1476.494791514
Atomization enthalpy at 298.15 K (kcal/mol): -1484.79297053
Atomization free energy at 298.15 K (kcal/mol): -1368.230036235