Molecule SMILES: CC1OC11CC(O)C1
Rotational constants A, B, C (GHz): 3.79612, 1.46162, 1.29057
Dipole moment mu (Debye): 1.744
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1008.7394
Zero-point vibrational energy (Hartree): 0.151962
Internal energy at 0 K (Hartree): -384.910793
Internal energy at 298.15 K (Hartree): -384.902572
Enthalpy at 298.15 K (Hartree): -384.901627
Free energy at 298.15 K (Hartree): -384.9435
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1693.1905919571
Atomization energy at 298.15 K (kcal/mol): -1704.029554914
Atomization enthalpy at 298.15 K (kcal/mol): -1714.105466927
Atomization free energy at 298.15 K (kcal/mol): -1573.330725376