Molecule SMILES: OC1C2C1C1OC2C1O
Rotational constants A, B, C (GHz): 4.06102, 1.19947, 1.12853
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1091.3172
Zero-point vibrational energy (Hartree): 0.13656
Internal energy at 0 K (Hartree): -458.888328
Internal energy at 298.15 K (Hartree): -458.88107
Enthalpy at 298.15 K (Hartree): -458.880126
Free energy at 298.15 K (Hartree): -458.919612
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1638.9123184751
Atomization energy at 298.15 K (kcal/mol): -1649.467019855
Atomization enthalpy at 298.15 K (kcal/mol): -1658.949935863
Atomization free energy at 298.15 K (kcal/mol): -1522.147326282