Molecule SMILES: CC(CC=O)C1(C)CC1
Rotational constants A, B, C (GHz): 3.05749, 0.90262, 0.80871
Dipole moment mu (Debye): 2.7992
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1514.1454
Zero-point vibrational energy (Hartree): 0.203053
Internal energy at 0 K (Hartree): -388.293213
Internal energy at 298.15 K (Hartree): -388.282775
Enthalpy at 298.15 K (Hartree): -388.281831
Free energy at 298.15 K (Hartree): -388.329213
Heat capacity at 298.15 K (cal/mol K): 38.542
Atomization energy at 0 K (kcal/mol): -2165.305145724
Atomization energy at 298.15 K (kcal/mol): -2179.1969399661
Atomization enthalpy at 298.15 K (kcal/mol): -2192.237832004
Atomization free energy at 298.15 K (kcal/mol): -2011.898648003