Molecule SMILES: CC1(C(=O)C=CC1=O)C
Rotational constants A, B, C (GHz): 2.28264, 1.7711, 1.27232
Dipole moment mu (Debye): 1.3389
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1026.0689
Zero-point vibrational energy (Hartree): 0.134615
Internal energy at 0 K (Hartree): -421.887454
Internal energy at 298.15 K (Hartree): -421.878673
Enthalpy at 298.15 K (Hartree): -421.877729
Free energy at 298.15 K (Hartree): -421.92088
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1775.0397283721
Atomization energy at 298.15 K (kcal/mol): -1784.639361054
Atomization enthalpy at 298.15 K (kcal/mol): -1794.122277062
Atomization free energy at 298.15 K (kcal/mol): -1659.874884129