Molecule SMILES: CCCC(=O)C(C)C
Rotational constants A, B, C (GHz): 4.17482, 0.93865, 0.87765
Dipole moment mu (Debye): 2.3853
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1457.6642
Zero-point vibrational energy (Hartree): 0.197304
Internal energy at 0 K (Hartree): -350.242871
Internal energy at 298.15 K (Hartree): -350.232375
Enthalpy at 298.15 K (Hartree): -350.231431
Free energy at 298.15 K (Hartree): -350.27942
Heat capacity at 298.15 K (cal/mol K): 36.771
Atomization energy at 0 K (kcal/mol): -2037.563138594
Atomization energy at 298.15 K (kcal/mol): -2050.529357061
Atomization enthalpy at 298.15 K (kcal/mol): -2062.977880603
Atomization free energy at 298.15 K (kcal/mol): -1893.6282617191