Molecule SMILES: CCCC(C)(C)C(=O)C
Rotational constants A, B, C (GHz): 2.6415, 0.92581, 0.82774
Dipole moment mu (Debye): 2.5295
Isotropic polarizability alpha (Bohr^3): 89.3
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1583.4032
Zero-point vibrational energy (Hartree): 0.225111
Internal energy at 0 K (Hartree): -389.52593
Internal energy at 298.15 K (Hartree): -389.514157
Enthalpy at 298.15 K (Hartree): -389.513212
Free energy at 298.15 K (Hartree): -389.563226
Heat capacity at 298.15 K (cal/mol K): 42.743
Atomization energy at 0 K (kcal/mol): -2310.9945377631
Atomization energy at 298.15 K (kcal/mol): -2325.8257129781
Atomization enthalpy at 298.15 K (kcal/mol): -2340.051969517
Atomization free energy at 298.15 K (kcal/mol): -2145.0303299341