Molecule SMILES: COCC12CC1OC2
Rotational constants A, B, C (GHz): 4.68954, 1.26276, 1.13751
Dipole moment mu (Debye): 2.722
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1098.5094
Zero-point vibrational energy (Hartree): 0.152766
Internal energy at 0 K (Hartree): -384.877367
Internal energy at 298.15 K (Hartree): -384.869281
Enthalpy at 298.15 K (Hartree): -384.868337
Free energy at 298.15 K (Hartree): -384.91037
Heat capacity at 298.15 K (cal/mol K): 29.249
Atomization energy at 0 K (kcal/mol): -1672.2154761231
Atomization energy at 298.15 K (kcal/mol): -1683.1391527951
Atomization enthalpy at 298.15 K (kcal/mol): -1693.215692317
Atomization free energy at 298.15 K (kcal/mol): -1552.541352206