Molecule SMILES: O1CC1C12OC3C1CC23
Rotational constants A, B, C (GHz): 3.83888, 1.36249, 1.23172
Dipole moment mu (Debye): 2.5298
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1040.2398
Zero-point vibrational energy (Hartree): 0.135573
Internal energy at 0 K (Hartree): -421.701881
Internal energy at 298.15 K (Hartree): -421.694788
Enthalpy at 298.15 K (Hartree): -421.693844
Free energy at 298.15 K (Hartree): -421.733863
Heat capacity at 298.15 K (cal/mol K): 27.73
Atomization energy at 0 K (kcal/mol): -1658.5910007151
Atomization energy at 298.15 K (kcal/mol): -1669.249868589
Atomization enthalpy at 298.15 K (kcal/mol): -1678.732784597
Atomization free energy at 298.15 K (kcal/mol): -1542.520033476