Molecule SMILES: CC(=O)C1OCCC=C1
Rotational constants A, B, C (GHz): 2.99939, 1.31063, 1.06398
Dipole moment mu (Debye): 2.8274
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1184.935
Zero-point vibrational energy (Hartree): 0.158741
Internal energy at 0 K (Hartree): -423.049132
Internal energy at 298.15 K (Hartree): -423.040342
Enthalpy at 298.15 K (Hartree): -423.039398
Free energy at 298.15 K (Hartree): -423.083314
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1876.15150856
Atomization energy at 298.15 K (kcal/mol): -1887.522599149
Atomization enthalpy at 298.15 K (kcal/mol): -1898.191507167
Atomization free energy at 298.15 K (kcal/mol): -1748.090099349