Molecule SMILES: CC(C)C(=O)CC1CC1
Rotational constants A, B, C (GHz): 3.57742, 0.79159, 0.75007
Dipole moment mu (Debye): 2.3346
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1668.5693
Zero-point vibrational energy (Hartree): 0.20329
Internal energy at 0 K (Hartree): -388.30651
Internal energy at 298.15 K (Hartree): -388.29584
Enthalpy at 298.15 K (Hartree): -388.294896
Free energy at 298.15 K (Hartree): -388.343567
Heat capacity at 298.15 K (cal/mol K): 38.456
Atomization energy at 0 K (kcal/mol): -2173.6491328971
Atomization energy at 298.15 K (kcal/mol): -2187.3953450511
Atomization enthalpy at 298.15 K (kcal/mol): -2200.436237089
Atomization free energy at 298.15 K (kcal/mol): -2020.9059121891