Molecule SMILES: OCC1C2CC(O)C12O
Rotational constants A, B, C (GHz): 2.21324, 1.31711, 1.14882
Dipole moment mu (Debye): 2.0539
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1173.3807
Zero-point vibrational energy (Hartree): 0.157643
Internal energy at 0 K (Hartree): -460.112474
Internal energy at 298.15 K (Hartree): -460.103021
Enthalpy at 298.15 K (Hartree): -460.102076
Free energy at 298.15 K (Hartree): -460.146697
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1779.2233308751
Atomization energy at 298.15 K (kcal/mol): -1790.177755488
Atomization enthalpy at 298.15 K (kcal/mol): -1800.846035997
Atomization free energy at 298.15 K (kcal/mol): -1650.9316258611