Molecule SMILES: CC1OC(CCO)C=C1
Rotational constants A, B, C (GHz): 3.21772, 0.89277, 0.77632
Dipole moment mu (Debye): 0.9964
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1530.7087
Zero-point vibrational energy (Hartree): 0.18135
Internal energy at 0 K (Hartree): -424.230078
Internal energy at 298.15 K (Hartree): -424.220374
Enthalpy at 298.15 K (Hartree): -424.21943
Free energy at 298.15 K (Hartree): -424.265378
Heat capacity at 298.15 K (cal/mol K): 35.428
Atomization energy at 0 K (kcal/mol): -1989.3541321601
Atomization energy at 298.15 K (kcal/mol): -2001.928785011
Atomization enthalpy at 298.15 K (kcal/mol): -2013.783685039
Atomization free energy at 298.15 K (kcal/mol): -1848.623316239