Molecule SMILES: OC1CCC(=O)COC1
Rotational constants A, B, C (GHz): 2.80293, 1.23894, 0.95831
Dipole moment mu (Debye): 2.7803
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1228.3226
Zero-point vibrational energy (Hartree): 0.159414
Internal energy at 0 K (Hartree): -460.178101
Internal energy at 298.15 K (Hartree): -460.169441
Enthalpy at 298.15 K (Hartree): -460.168497
Free energy at 298.15 K (Hartree): -460.211711
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1820.4048640181
Atomization energy at 298.15 K (kcal/mol): -1831.856903268
Atomization enthalpy at 298.15 K (kcal/mol): -1842.525811286
Atomization free energy at 298.15 K (kcal/mol): -1691.728495987