Molecule SMILES: C1CC2OC2COCO1
Rotational constants A, B, C (GHz): 2.459, 1.76118, 1.22358
Dipole moment mu (Debye): 1.6896
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1042.7635
Zero-point vibrational energy (Hartree): 0.161228
Internal energy at 0 K (Hartree): -460.135462
Internal energy at 298.15 K (Hartree): -460.12786
Enthalpy at 298.15 K (Hartree): -460.126916
Free energy at 298.15 K (Hartree): -460.167497
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1793.6485077671
Atomization energy at 298.15 K (kcal/mol): -1805.764451539
Atomization enthalpy at 298.15 K (kcal/mol): -1816.433359557
Atomization free energy at 298.15 K (kcal/mol): -1663.9838130611