Molecule SMILES: CC1OC2(C)CC2(C)O1
Rotational constants A, B, C (GHz): 2.53679, 1.51918, 1.18388
Dipole moment mu (Debye): 1.1838
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1157.0081
Zero-point vibrational energy (Hartree): 0.1801
Internal energy at 0 K (Hartree): -424.229383
Internal energy at 298.15 K (Hartree): -424.220022
Enthalpy at 298.15 K (Hartree): -424.219078
Free energy at 298.15 K (Hartree): -424.262843
Heat capacity at 298.15 K (cal/mol K): 35.947
Atomization energy at 0 K (kcal/mol): -1988.9180134051
Atomization energy at 298.15 K (kcal/mol): -2001.707901843
Atomization enthalpy at 298.15 K (kcal/mol): -2013.562801871
Atomization free energy at 298.15 K (kcal/mol): -1847.0325809241