Molecule SMILES: CCOC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.0599, 0.7908, 0.72352
Dipole moment mu (Debye): 3.9827
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1577.4215
Zero-point vibrational energy (Hartree): 0.158271
Internal energy at 0 K (Hartree): -423.055248
Internal energy at 298.15 K (Hartree): -423.046174
Enthalpy at 298.15 K (Hartree): -423.04523
Free energy at 298.15 K (Hartree): -423.090222
Heat capacity at 298.15 K (cal/mol K): 32.725
Atomization energy at 0 K (kcal/mol): -1879.9893536041
Atomization energy at 298.15 K (kcal/mol): -1891.1822316371
Atomization enthalpy at 298.15 K (kcal/mol): -1901.851139655
Atomization free energy at 298.15 K (kcal/mol): -1752.424931521