Molecule SMILES: CC1CC2COC2CO1
Rotational constants A, B, C (GHz): 3.12723, 1.33823, 1.08059
Dipole moment mu (Debye): 2.4924
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1183.1947
Zero-point vibrational energy (Hartree): 0.184162
Internal energy at 0 K (Hartree): -424.217154
Internal energy at 298.15 K (Hartree): -424.20899
Enthalpy at 298.15 K (Hartree): -424.208046
Free energy at 298.15 K (Hartree): -424.24991
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1981.2442058441
Atomization energy at 298.15 K (kcal/mol): -1994.785222555
Atomization enthalpy at 298.15 K (kcal/mol): -2006.6401225831
Atomization free energy at 298.15 K (kcal/mol): -1838.9170070271