Molecule SMILES: O=C1CC2COC12
Rotational constants A, B, C (GHz): 5.47177, 2.59896, 2.07966
Dipole moment mu (Debye): 3.641
Isotropic polarizability alpha (Bohr^3): 53.79
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 623.1584
Zero-point vibrational energy (Hartree): 0.10191
Internal energy at 0 K (Hartree): -344.4257
Internal energy at 298.15 K (Hartree): -344.419918
Enthalpy at 298.15 K (Hartree): -344.418974
Free energy at 298.15 K (Hartree): -344.455472
Heat capacity at 298.15 K (cal/mol K): 21.343
Atomization energy at 0 K (kcal/mol): -1293.3236593961
Atomization energy at 298.15 K (kcal/mol): -1301.2497255751
Atomization enthalpy at 298.15 K (kcal/mol): -1308.361912581
Atomization free energy at 298.15 K (kcal/mol): -1207.491095849