Molecule SMILES: OCC1C2CC(O)C12
Rotational constants A, B, C (GHz): 3.28355, 1.60228, 1.39463
Dipole moment mu (Debye): 1.626
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 957.4857
Zero-point vibrational energy (Hartree): 0.153807
Internal energy at 0 K (Hartree): -384.894331
Internal energy at 298.15 K (Hartree): -384.886268
Enthalpy at 298.15 K (Hartree): -384.885324
Free energy at 298.15 K (Hartree): -384.92691
Heat capacity at 298.15 K (cal/mol K): 30.347
Atomization energy at 0 K (kcal/mol): -1682.8605387991
Atomization energy at 298.15 K (kcal/mol): -1693.798648178
Atomization enthalpy at 298.15 K (kcal/mol): -1703.8751877
Atomization free energy at 298.15 K (kcal/mol): -1562.9203510661