Molecule SMILES: CCCC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.35032, 1.0837, 1.0257
Dipole moment mu (Debye): 2.6938
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1293.4203
Zero-point vibrational energy (Hartree): 0.196856
Internal energy at 0 K (Hartree): -350.230182
Internal energy at 298.15 K (Hartree): -350.219762
Enthalpy at 298.15 K (Hartree): -350.218818
Free energy at 298.15 K (Hartree): -350.26576
Heat capacity at 298.15 K (cal/mol K): 37.11
Atomization energy at 0 K (kcal/mol): -2029.6006768931
Atomization energy at 298.15 K (kcal/mol): -2042.6145860441
Atomization enthalpy at 298.15 K (kcal/mol): -2055.063109586
Atomization free energy at 298.15 K (kcal/mol): -1885.0564887791