Molecule SMILES: C1C2COCOC1C=C2
Rotational constants A, B, C (GHz): 2.35567, 2.11614, 1.56571
Dipole moment mu (Debye): 2.0037
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 925.0494
Zero-point vibrational energy (Hartree): 0.163001
Internal energy at 0 K (Hartree): -423.028416
Internal energy at 298.15 K (Hartree): -423.021638
Enthalpy at 298.15 K (Hartree): -423.020694
Free energy at 298.15 K (Hartree): -423.059185
Heat capacity at 298.15 K (cal/mol K): 28.316
Atomization energy at 0 K (kcal/mol): -1863.152032116
Atomization energy at 298.15 K (kcal/mol): -1875.785670813
Atomization enthalpy at 298.15 K (kcal/mol): -1886.454578831
Atomization free energy at 298.15 K (kcal/mol): -1732.948934688