Molecule SMILES: O=C1CC23COC2CC13
Rotational constants A, B, C (GHz): 3.80293, 1.40029, 1.17421
Dipole moment mu (Debye): 1.673
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1033.7229
Zero-point vibrational energy (Hartree): 0.135978
Internal energy at 0 K (Hartree): -421.786834
Internal energy at 298.15 K (Hartree): -421.779642
Enthalpy at 298.15 K (Hartree): -421.778698
Free energy at 298.15 K (Hartree): -421.818578
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1711.8997727921
Atomization energy at 298.15 K (kcal/mol): -1722.4965172751
Atomization enthalpy at 298.15 K (kcal/mol): -1731.979433283
Atomization free energy at 298.15 K (kcal/mol): -1595.6794584111