Molecule SMILES: OC1C2CC(O)COC12
Rotational constants A, B, C (GHz): 2.73672, 1.35424, 1.22988
Dipole moment mu (Debye): 1.4582
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1094.4889
Zero-point vibrational energy (Hartree): 0.160136
Internal energy at 0 K (Hartree): -460.130992
Internal energy at 298.15 K (Hartree): -460.122698
Enthalpy at 298.15 K (Hartree): -460.121754
Free energy at 298.15 K (Hartree): -460.163536
Heat capacity at 298.15 K (cal/mol K): 32.516
Atomization energy at 0 K (kcal/mol): -1790.8435425371
Atomization energy at 298.15 K (kcal/mol): -1802.525250081
Atomization enthalpy at 298.15 K (kcal/mol): -1813.194158099
Atomization free energy at 298.15 K (kcal/mol): -1661.4982499121