Molecule SMILES: CCCC(C)(C)CC=O
Rotational constants A, B, C (GHz): 3.52669, 0.7176, 0.71163
Dipole moment mu (Debye): 2.6989
Isotropic polarizability alpha (Bohr^3): 90.08
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1757.8586
Zero-point vibrational energy (Hartree): 0.225342
Internal energy at 0 K (Hartree): -389.514058
Internal energy at 298.15 K (Hartree): -389.502428
Enthalpy at 298.15 K (Hartree): -389.501483
Free energy at 298.15 K (Hartree): -389.551624
Heat capacity at 298.15 K (cal/mol K): 41.87
Atomization energy at 0 K (kcal/mol): -2303.544750915
Atomization energy at 298.15 K (kcal/mol): -2318.4656599171
Atomization enthalpy at 298.15 K (kcal/mol): -2332.691916456
Atomization free energy at 298.15 K (kcal/mol): -2137.7499705161