Molecule SMILES: COCC1OC1C(C)C
Rotational constants A, B, C (GHz): 3.22355, 0.74918, 0.68736
Dipole moment mu (Debye): 2.5049
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1779.7972
Zero-point vibrational energy (Hartree): 0.202464
Internal energy at 0 K (Hartree): -425.400023
Internal energy at 298.15 K (Hartree): -425.389007
Enthalpy at 298.15 K (Hartree): -425.388063
Free energy at 298.15 K (Hartree): -425.437191
Heat capacity at 298.15 K (cal/mol K): 38.819
Atomization energy at 0 K (kcal/mol): -2095.653529251
Atomization energy at 298.15 K (kcal/mol): -2109.1819957821
Atomization enthalpy at 298.15 K (kcal/mol): -2122.22288782
Atomization free energy at 298.15 K (kcal/mol): -1942.72393837