Molecule SMILES: OC1CC2CC(O)C12O
Rotational constants A, B, C (GHz): 1.93006, 1.70604, 1.57214
Dipole moment mu (Debye): 2.6266
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1013.8139
Zero-point vibrational energy (Hartree): 0.158386
Internal energy at 0 K (Hartree): -460.127565
Internal energy at 298.15 K (Hartree): -460.118768
Enthalpy at 298.15 K (Hartree): -460.117824
Free energy at 298.15 K (Hartree): -460.160662
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -1788.6930691941
Atomization energy at 298.15 K (kcal/mol): -1800.0591397111
Atomization enthalpy at 298.15 K (kcal/mol): -1810.728047729
Atomization free energy at 298.15 K (kcal/mol): -1659.6947890461