Molecule SMILES: CC(=O)C1(CC1)C2CC2
Rotational constants A, B, C (GHz): 2.33846, 1.49721, 1.07812
Dipole moment mu (Debye): 2.845
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1205.8392
Zero-point vibrational energy (Hartree): 0.181402
Internal energy at 0 K (Hartree): -387.083843
Internal energy at 298.15 K (Hartree): -387.074589
Enthalpy at 298.15 K (Hartree): -387.073645
Free energy at 298.15 K (Hartree): -387.117882
Heat capacity at 298.15 K (cal/mol K): 35.432
Atomization energy at 0 K (kcal/mol): -2034.2662063081
Atomization energy at 298.15 K (kcal/mol): -2047.123865718
Atomization enthalpy at 298.15 K (kcal/mol): -2058.978765746
Atomization free energy at 298.15 K (kcal/mol): -1893.00012521