Molecule SMILES: CCC1OCOCC=C1
Rotational constants A, B, C (GHz): 3.244, 1.12993, 0.88646
Dipole moment mu (Debye): 1.9278
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1358.2788
Zero-point vibrational energy (Hartree): 0.182841
Internal energy at 0 K (Hartree): -424.224236
Internal energy at 298.15 K (Hartree): -424.215217
Enthalpy at 298.15 K (Hartree): -424.214273
Free energy at 298.15 K (Hartree): -424.258527
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1985.6882245821
Atomization energy at 298.15 K (kcal/mol): -1998.692721098
Atomization enthalpy at 298.15 K (kcal/mol): -2010.547621126
Atomization free energy at 298.15 K (kcal/mol): -1844.32425208