Molecule SMILES: C1C2CCOCOCC12
Rotational constants A, B, C (GHz): 2.42513, 1.72118, 1.2081
Dipole moment mu (Debye): 0.5517
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1089.884
Zero-point vibrational energy (Hartree): 0.185348
Internal energy at 0 K (Hartree): -424.208679
Internal energy at 298.15 K (Hartree): -424.200799
Enthalpy at 298.15 K (Hartree): -424.199854
Free energy at 298.15 K (Hartree): -424.240965
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1975.9260670691
Atomization energy at 298.15 K (kcal/mol): -1989.6452963361
Atomization enthalpy at 298.15 K (kcal/mol): -2001.4995688551
Atomization free energy at 298.15 K (kcal/mol): -1833.303939022