Molecule SMILES: CC(C)C1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.38296, 1.43603, 1.00465
Dipole moment mu (Debye): 3.0893
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1244.6921
Zero-point vibrational energy (Hartree): 0.181522
Internal energy at 0 K (Hartree): -387.09052
Internal energy at 298.15 K (Hartree): -387.081358
Enthalpy at 298.15 K (Hartree): -387.080414
Free energy at 298.15 K (Hartree): -387.124434
Heat capacity at 298.15 K (cal/mol K): 34.82
Atomization energy at 0 K (kcal/mol): -2038.4560839011
Atomization energy at 298.15 K (kcal/mol): -2051.3714741391
Atomization enthalpy at 298.15 K (kcal/mol): -2063.226374167
Atomization free energy at 298.15 K (kcal/mol): -1897.1115641781