Molecule SMILES: CC1OC(=O)C(C)=C1C
Rotational constants A, B, C (GHz): 2.16154, 1.65941, 1.0089
Dipole moment mu (Debye): 4.9794
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1205.629
Zero-point vibrational energy (Hartree): 0.15769
Internal energy at 0 K (Hartree): -423.103977
Internal energy at 298.15 K (Hartree): -423.094432
Enthalpy at 298.15 K (Hartree): -423.093488
Free energy at 298.15 K (Hartree): -423.13842
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1910.567239665
Atomization energy at 298.15 K (kcal/mol): -1921.464560959
Atomization enthalpy at 298.15 K (kcal/mol): -1932.133468977
Atomization free energy at 298.15 K (kcal/mol): -1782.6696103031