Molecule SMILES: O=C1COC11CCOC1
Rotational constants A, B, C (GHz): 3.06637, 1.3117, 1.19384
Dipole moment mu (Debye): 1.0319
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1085.1168
Zero-point vibrational energy (Hartree): 0.135764
Internal energy at 0 K (Hartree): -458.959851
Internal energy at 298.15 K (Hartree): -458.95195
Enthalpy at 298.15 K (Hartree): -458.951006
Free energy at 298.15 K (Hartree): -458.993112
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1683.7936446821
Atomization energy at 298.15 K (kcal/mol): -1693.944857775
Atomization enthalpy at 298.15 K (kcal/mol): -1703.427773783
Atomization free energy at 298.15 K (kcal/mol): -1568.269237782