Molecule SMILES: OC1CC11C2OC2C1O
Rotational constants A, B, C (GHz): 2.61976, 1.46686, 1.27752
Dipole moment mu (Debye): 2.5417
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1043.3495
Zero-point vibrational energy (Hartree): 0.134548
Internal energy at 0 K (Hartree): -458.889002
Internal energy at 298.15 K (Hartree): -458.880853
Enthalpy at 298.15 K (Hartree): -458.879909
Free energy at 298.15 K (Hartree): -458.921628
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1639.3352595411
Atomization energy at 298.15 K (kcal/mol): -1649.330850402
Atomization enthalpy at 298.15 K (kcal/mol): -1658.81376641
Atomization free energy at 298.15 K (kcal/mol): -1523.412384426