Molecule SMILES: C1COC2C3OC2C3C1
Rotational constants A, B, C (GHz): 2.97597, 1.70701, 1.28962
Dipole moment mu (Debye): 2.4642
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1003.5979
Zero-point vibrational energy (Hartree): 0.161808
Internal energy at 0 K (Hartree): -422.955024
Internal energy at 298.15 K (Hartree): -422.948163
Enthalpy at 298.15 K (Hartree): -422.947219
Free energy at 298.15 K (Hartree): -422.986116
Heat capacity at 298.15 K (cal/mol K): 28.305
Atomization energy at 0 K (kcal/mol): -1817.097891588
Atomization energy at 298.15 K (kcal/mol): -1829.679447038
Atomization enthalpy at 298.15 K (kcal/mol): -1840.348355056
Atomization free energy at 298.15 K (kcal/mol): -1687.097479567