Molecule SMILES: CC1CC2OC1CC2O
Rotational constants A, B, C (GHz): 3.17395, 1.338, 1.25667
Dipole moment mu (Debye): 1.9766
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1107.9349
Zero-point vibrational energy (Hartree): 0.185242
Internal energy at 0 K (Hartree): -424.244653
Internal energy at 298.15 K (Hartree): -424.236803
Enthalpy at 298.15 K (Hartree): -424.235859
Free energy at 298.15 K (Hartree): -424.276736
Heat capacity at 298.15 K (cal/mol K): 32.054
Atomization energy at 0 K (kcal/mol): -1998.5000758351
Atomization energy at 298.15 K (kcal/mol): -2012.238130372
Atomization enthalpy at 298.15 K (kcal/mol): -2024.0930304
Atomization free energy at 298.15 K (kcal/mol): -1855.7505634611