Molecule SMILES: OC1CC(O)C2CC12
Rotational constants A, B, C (GHz): 3.51704, 1.76911, 1.39338
Dipole moment mu (Debye): 2.4922
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 916.9575
Zero-point vibrational energy (Hartree): 0.154867
Internal energy at 0 K (Hartree): -384.93017
Internal energy at 298.15 K (Hartree): -384.922601
Enthalpy at 298.15 K (Hartree): -384.921657
Free energy at 298.15 K (Hartree): -384.9617
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1705.34983385
Atomization energy at 298.15 K (kcal/mol): -1716.597932675
Atomization enthalpy at 298.15 K (kcal/mol): -1726.674472197
Atomization free energy at 298.15 K (kcal/mol): -1584.751389176