Molecule SMILES: CC1=CCC2CC(=O)C12
Rotational constants A, B, C (GHz): 2.20577, 1.87921, 1.15008
Dipole moment mu (Debye): 2.5742
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1093.3173
Zero-point vibrational energy (Hartree): 0.159412
Internal energy at 0 K (Hartree): -385.923215
Internal energy at 298.15 K (Hartree): -385.915104
Enthalpy at 298.15 K (Hartree): -385.91416
Free energy at 298.15 K (Hartree): -385.956033
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1933.8133105701
Atomization energy at 298.15 K (kcal/mol): -1945.6111072791
Atomization enthalpy at 298.15 K (kcal/mol): -1956.280015297
Atomization free energy at 298.15 K (kcal/mol): -1805.1520027551