Molecule SMILES: O=C1CCC2OC3C2C13
Rotational constants A, B, C (GHz): 2.8808, 1.8039, 1.37469
Dipole moment mu (Debye): 3.1993
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 943.3349
Zero-point vibrational energy (Hartree): 0.137985
Internal energy at 0 K (Hartree): -421.817607
Internal energy at 298.15 K (Hartree): -421.810898
Enthalpy at 298.15 K (Hartree): -421.809954
Free energy at 298.15 K (Hartree): -421.848673
Heat capacity at 298.15 K (cal/mol K): 27.237
Atomization energy at 0 K (kcal/mol): -1731.2101072491
Atomization energy at 298.15 K (kcal/mol): -1742.1099385791
Atomization enthalpy at 298.15 K (kcal/mol): -1751.592854587
Atomization free energy at 298.15 K (kcal/mol): -1614.564341766