Molecule SMILES: O=C1CC2OCC3C2C13
Rotational constants A, B, C (GHz): 2.9524, 1.71337, 1.50812
Dipole moment mu (Debye): 2.9041
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 920.4866
Zero-point vibrational energy (Hartree): 0.138477
Internal energy at 0 K (Hartree): -421.846604
Internal energy at 298.15 K (Hartree): -421.839965
Enthalpy at 298.15 K (Hartree): -421.83902
Free energy at 298.15 K (Hartree): -421.877798
Heat capacity at 298.15 K (cal/mol K): 26.725
Atomization energy at 0 K (kcal/mol): -1749.4059857221
Atomization energy at 298.15 K (kcal/mol): -1760.349742682
Atomization enthalpy at 298.15 K (kcal/mol): -1769.832031181
Atomization free energy at 298.15 K (kcal/mol): -1632.840541391