Molecule SMILES: O=CCC1OC2CC2O1
Rotational constants A, B, C (GHz): 4.61356, 0.94427, 0.87038
Dipole moment mu (Debye): 3.505
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1319.346
Zero-point vibrational energy (Hartree): 0.134317
Internal energy at 0 K (Hartree): -458.944081
Internal energy at 298.15 K (Hartree): -458.935932
Enthalpy at 298.15 K (Hartree): -458.934988
Free energy at 298.15 K (Hartree): -458.977963
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1673.8978277521
Atomization energy at 298.15 K (kcal/mol): -1683.893418613
Atomization enthalpy at 298.15 K (kcal/mol): -1693.376334621
Atomization free energy at 298.15 K (kcal/mol): -1558.763103941