Molecule SMILES: O=C1CCOC1C1CO1
Rotational constants A, B, C (GHz): 2.65133, 1.52142, 1.18771
Dipole moment mu (Debye): 1.8016
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1064.2572
Zero-point vibrational energy (Hartree): 0.135764
Internal energy at 0 K (Hartree): -458.956489
Internal energy at 298.15 K (Hartree): -458.948538
Enthalpy at 298.15 K (Hartree): -458.947594
Free energy at 298.15 K (Hartree): -458.989578
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1681.6839594241
Atomization energy at 298.15 K (kcal/mol): -1691.803797067
Atomization enthalpy at 298.15 K (kcal/mol): -1701.286713075
Atomization free energy at 298.15 K (kcal/mol): -1566.051620976