Molecule SMILES: O=C1C2OCC3CC2C13
Rotational constants A, B, C (GHz): 2.90869, 1.83502, 1.61361
Dipole moment mu (Debye): 3.2377
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 887.2206
Zero-point vibrational energy (Hartree): 0.13845
Internal energy at 0 K (Hartree): -421.806716
Internal energy at 298.15 K (Hartree): -421.80027
Enthalpy at 298.15 K (Hartree): -421.799325
Free energy at 298.15 K (Hartree): -421.837384
Heat capacity at 298.15 K (cal/mol K): 26.557
Atomization energy at 0 K (kcal/mol): -1724.3759067301
Atomization energy at 298.15 K (kcal/mol): -1735.440772927
Atomization enthalpy at 298.15 K (kcal/mol): -1744.923061426
Atomization free energy at 298.15 K (kcal/mol): -1607.480392665