Molecule SMILES: O=C1OC2C(C3CC3)C12
Rotational constants A, B, C (GHz): 3.50521, 1.12279, 1.02664
Dipole moment mu (Debye): 4.1443
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1201.3887
Zero-point vibrational energy (Hartree): 0.136038
Internal energy at 0 K (Hartree): -421.804415
Internal energy at 298.15 K (Hartree): -421.796787
Enthalpy at 298.15 K (Hartree): -421.795843
Free energy at 298.15 K (Hartree): -421.837283
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1722.9320085211
Atomization energy at 298.15 K (kcal/mol): -1733.25515908
Atomization enthalpy at 298.15 K (kcal/mol): -1742.738075088
Atomization free energy at 298.15 K (kcal/mol): -1607.417014256