Molecule SMILES: CC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.50544, 2.70066, 2.19004
Dipole moment mu (Debye): 1.8034
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 700.4308
Zero-point vibrational energy (Hartree): 0.131374
Internal energy at 0 K (Hartree): -346.524019
Internal energy at 298.15 K (Hartree): -346.518101
Enthalpy at 298.15 K (Hartree): -346.517156
Free energy at 298.15 K (Hartree): -346.553625
Heat capacity at 298.15 K (cal/mol K): 24.53
Atomization energy at 0 K (kcal/mol): -1587.5048986681
Atomization energy at 298.15 K (kcal/mol): -1598.0125368731
Atomization enthalpy at 298.15 K (kcal/mol): -1606.902456876
Atomization free energy at 298.15 K (kcal/mol): -1479.3261121221