Molecule SMILES: C1CC1COC2COC2
Rotational constants A, B, C (GHz): 5.09941, 0.67707, 0.66755
Dipole moment mu (Debye): 2.2704
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1752.4612
Zero-point vibrational energy (Hartree): 0.181793
Internal energy at 0 K (Hartree): -424.17477
Internal energy at 298.15 K (Hartree): -424.16547
Enthalpy at 298.15 K (Hartree): -424.164526
Free energy at 298.15 K (Hartree): -424.2107
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1954.6478643881
Atomization energy at 298.15 K (kcal/mol): -1967.4760308751
Atomization enthalpy at 298.15 K (kcal/mol): -1979.3309309031
Atomization free energy at 298.15 K (kcal/mol): -1814.312379137