Molecule SMILES: O=CC1OC2CCC2O1
Rotational constants A, B, C (GHz): 3.18109, 1.25679, 1.24818
Dipole moment mu (Debye): 3.8012
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1076.1313
Zero-point vibrational energy (Hartree): 0.135407
Internal energy at 0 K (Hartree): -458.952608
Internal energy at 298.15 K (Hartree): -458.944716
Enthalpy at 298.15 K (Hartree): -458.943771
Free energy at 298.15 K (Hartree): -458.986174
Heat capacity at 298.15 K (cal/mol K): 28.863
Atomization energy at 0 K (kcal/mol): -1679.2485969951
Atomization energy at 298.15 K (kcal/mol): -1689.4054576691
Atomization enthalpy at 298.15 K (kcal/mol): -1698.8877461681
Atomization free energy at 298.15 K (kcal/mol): -1563.91558034