Molecule SMILES: CCCC(=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.82857, 0.85621, 0.78093
Dipole moment mu (Debye): 2.3976
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1668.8207
Zero-point vibrational energy (Hartree): 0.225005
Internal energy at 0 K (Hartree): -389.530115
Internal energy at 298.15 K (Hartree): -389.518361
Enthalpy at 298.15 K (Hartree): -389.517417
Free energy at 298.15 K (Hartree): -389.567549
Heat capacity at 298.15 K (cal/mol K): 42.682
Atomization energy at 0 K (kcal/mol): -2313.6206629281
Atomization energy at 298.15 K (kcal/mol): -2328.4637608141
Atomization enthalpy at 298.15 K (kcal/mol): -2342.690644862
Atomization free energy at 298.15 K (kcal/mol): -2147.743051341