Molecule SMILES: CC1C2OC2CC1CO
Rotational constants A, B, C (GHz): 2.24898, 1.51416, 1.13144
Dipole moment mu (Debye): 0.9657
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1164.0499
Zero-point vibrational energy (Hartree): 0.18314
Internal energy at 0 K (Hartree): -424.217436
Internal energy at 298.15 K (Hartree): -424.208633
Enthalpy at 298.15 K (Hartree): -424.207689
Free energy at 298.15 K (Hartree): -424.250628
Heat capacity at 298.15 K (cal/mol K): 34.003
Atomization energy at 0 K (kcal/mol): -1981.4211633821
Atomization energy at 298.15 K (kcal/mol): -1994.5612018421
Atomization enthalpy at 298.15 K (kcal/mol): -2006.41610187
Atomization free energy at 298.15 K (kcal/mol): -1839.367558489