Molecule SMILES: CC1=CCOC(=O)C=C1
Rotational constants A, B, C (GHz): 3.191, 1.28423, 1.01233
Dipole moment mu (Debye): 4.8907
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0627
HOMO-LUMO gap (Hartree): 0.183
Electronic spatial extent r2 (Bohr^2): 1179.8652
Zero-point vibrational energy (Hartree): 0.136635
Internal energy at 0 K (Hartree): -421.871559
Internal energy at 298.15 K (Hartree): -421.863533
Enthalpy at 298.15 K (Hartree): -421.862589
Free energy at 298.15 K (Hartree): -421.904186
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1765.0654728171
Atomization energy at 298.15 K (kcal/mol): -1775.1388747941
Atomization enthalpy at 298.15 K (kcal/mol): -1784.6217908021
Atomization free energy at 298.15 K (kcal/mol): -1649.399248883