Molecule SMILES: CC1OCOC(C)C=C1
Rotational constants A, B, C (GHz): 2.73262, 1.31081, 1.08517
Dipole moment mu (Debye): 2.187
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1219.7233
Zero-point vibrational energy (Hartree): 0.182664
Internal energy at 0 K (Hartree): -424.22521
Internal energy at 298.15 K (Hartree): -424.216237
Enthalpy at 298.15 K (Hartree): -424.215292
Free energy at 298.15 K (Hartree): -424.258759
Heat capacity at 298.15 K (cal/mol K): 34.395
Atomization energy at 0 K (kcal/mol): -1986.2994183481
Atomization energy at 298.15 K (kcal/mol): -1999.332780278
Atomization enthalpy at 298.15 K (kcal/mol): -2011.187052797
Atomization free energy at 298.15 K (kcal/mol): -1844.469834168