Molecule SMILES: COCC12OC1C1CC21
Rotational constants A, B, C (GHz): 3.93191, 1.03278, 0.94078
Dipole moment mu (Debye): 1.5632
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1316.4159
Zero-point vibrational energy (Hartree): 0.157477
Internal energy at 0 K (Hartree): -422.931455
Internal energy at 298.15 K (Hartree): -422.922906
Enthalpy at 298.15 K (Hartree): -422.921962
Free energy at 298.15 K (Hartree): -422.96527
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1802.3081319671
Atomization energy at 298.15 K (kcal/mol): -1813.8304522251
Atomization enthalpy at 298.15 K (kcal/mol): -1824.499360243
Atomization free energy at 298.15 K (kcal/mol): -1674.016426953