Molecule SMILES: CC12OC3C1C2C3O
Rotational constants A, B, C (GHz): 5.06938, 1.73322, 1.55413
Dipole moment mu (Debye): 0.435
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 844.2067
Zero-point vibrational energy (Hartree): 0.129745
Internal energy at 0 K (Hartree): -383.667813
Internal energy at 298.15 K (Hartree): -383.660824
Enthalpy at 298.15 K (Hartree): -383.659879
Free energy at 298.15 K (Hartree): -383.698519
Heat capacity at 298.15 K (cal/mol K): 27.446
Atomization energy at 0 K (kcal/mol): -1541.0610750511
Atomization energy at 298.15 K (kcal/mol): -1550.896023608
Atomization enthalpy at 298.15 K (kcal/mol): -1559.785943611
Atomization free energy at 298.15 K (kcal/mol): -1433.316524733