Molecule SMILES: CC1COC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.78871, 1.34518, 0.94285
Dipole moment mu (Debye): 5.4617
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1243.0382
Zero-point vibrational energy (Hartree): 0.159423
Internal energy at 0 K (Hartree): -423.084968
Internal energy at 298.15 K (Hartree): -423.076255
Enthalpy at 298.15 K (Hartree): -423.075311
Free energy at 298.15 K (Hartree): -423.118227
Heat capacity at 298.15 K (cal/mol K): 32.841
Atomization energy at 0 K (kcal/mol): -1898.6389210841
Atomization energy at 298.15 K (kcal/mol): -1910.058329866
Atomization enthalpy at 298.15 K (kcal/mol): -1920.727237884
Atomization free energy at 298.15 K (kcal/mol): -1769.998321066