Molecule SMILES: OC1CC2COC1O2
Rotational constants A, B, C (GHz): 3.37099, 2.30932, 2.05194
Dipole moment mu (Debye): 1.8733
Isotropic polarizability alpha (Bohr^3): 58.24
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 730.117
Zero-point vibrational energy (Hartree): 0.133444
Internal energy at 0 K (Hartree): -420.880033
Internal energy at 298.15 K (Hartree): -420.873954
Enthalpy at 298.15 K (Hartree): -420.87301
Free energy at 298.15 K (Hartree): -420.910082
Heat capacity at 298.15 K (cal/mol K): 24.64
Atomization energy at 0 K (kcal/mol): -1537.5551822681
Atomization energy at 298.15 K (kcal/mol): -1547.960536506
Atomization enthalpy at 298.15 K (kcal/mol): -1556.851084018
Atomization free energy at 298.15 K (kcal/mol): -1429.1423348651