Molecule SMILES: CC1C2C=C(C)C(=O)C12
Rotational constants A, B, C (GHz): 2.48862, 1.48575, 1.28447
Dipole moment mu (Debye): 3.2386
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1101.2004
Zero-point vibrational energy (Hartree): 0.159093
Internal energy at 0 K (Hartree): -385.922663
Internal energy at 298.15 K (Hartree): -385.914027
Enthalpy at 298.15 K (Hartree): -385.913083
Free energy at 298.15 K (Hartree): -385.955839
Heat capacity at 298.15 K (cal/mol K): 32.619
Atomization energy at 0 K (kcal/mol): -1933.4669256021
Atomization energy at 298.15 K (kcal/mol): -1944.9352800861
Atomization enthalpy at 298.15 K (kcal/mol): -1955.604188104
Atomization free energy at 298.15 K (kcal/mol): -1805.0302660091