Molecule SMILES: CC12C3CC1OCC23
Rotational constants A, B, C (GHz): 3.19594, 2.24149, 2.05891
Dipole moment mu (Debye): 1.664
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0933
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 786.4631
Zero-point vibrational energy (Hartree): 0.155689
Internal energy at 0 K (Hartree): -347.781485
Internal energy at 298.15 K (Hartree): -347.774824
Enthalpy at 298.15 K (Hartree): -347.77388
Free energy at 298.15 K (Hartree): -347.811888
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1748.724510948
Atomization energy at 298.15 K (kcal/mol): -1760.5430154541
Atomization enthalpy at 298.15 K (kcal/mol): -1770.619554976
Atomization free energy at 298.15 K (kcal/mol): -1627.6748873031