Molecule SMILES: OCC1C2CC(O)C1O2
Rotational constants A, B, C (GHz): 2.36691, 1.48593, 1.18
Dipole moment mu (Debye): 2.7955
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1105.9515
Zero-point vibrational energy (Hartree): 0.159901
Internal energy at 0 K (Hartree): -460.123036
Internal energy at 298.15 K (Hartree): -460.114653
Enthalpy at 298.15 K (Hartree): -460.113709
Free energy at 298.15 K (Hartree): -460.156146
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1785.8510809331
Atomization energy at 298.15 K (kcal/mol): -1797.476940176
Atomization enthalpy at 298.15 K (kcal/mol): -1808.145848194
Atomization free energy at 298.15 K (kcal/mol): -1656.860958402