Molecule SMILES: O=C1CC2OC3CC2C13
Rotational constants A, B, C (GHz): 3.35888, 1.69352, 1.49758
Dipole moment mu (Debye): 3.1261
Isotropic polarizability alpha (Bohr^3): 71.2
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 910.3816
Zero-point vibrational energy (Hartree): 0.138643
Internal energy at 0 K (Hartree): -421.833102
Internal energy at 298.15 K (Hartree): -421.826873
Enthalpy at 298.15 K (Hartree): -421.825929
Free energy at 298.15 K (Hartree): -421.863585
Heat capacity at 298.15 K (cal/mol K): 26.166
Atomization energy at 0 K (kcal/mol): -1740.9333592041
Atomization energy at 298.15 K (kcal/mol): -1752.134394854
Atomization enthalpy at 298.15 K (kcal/mol): -1761.617310862
Atomization free energy at 298.15 K (kcal/mol): -1623.921755974