Molecule SMILES: C1C23CC4OC4C12CO3
Rotational constants A, B, C (GHz): 3.39455, 1.72129, 1.59398
Dipole moment mu (Debye): 1.2735
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 885.0257
Zero-point vibrational energy (Hartree): 0.137448
Internal energy at 0 K (Hartree): -421.751609
Internal energy at 298.15 K (Hartree): -421.745153
Enthalpy at 298.15 K (Hartree): -421.744208
Free energy at 298.15 K (Hartree): -421.782033
Heat capacity at 298.15 K (cal/mol K): 27.021
Atomization energy at 0 K (kcal/mol): -1689.795768267
Atomization energy at 298.15 K (kcal/mol): -1700.8543593741
Atomization enthalpy at 298.15 K (kcal/mol): -1710.3366478731
Atomization free energy at 298.15 K (kcal/mol): -1572.747142006