Molecule SMILES: CCCC(CC)OC=O
Rotational constants A, B, C (GHz): 1.81225, 1.00234, 0.68047
Dipole moment mu (Debye): 4.0029
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1727.4843
Zero-point vibrational energy (Hartree): 0.202841
Internal energy at 0 K (Hartree): -425.467599
Internal energy at 298.15 K (Hartree): -425.45633
Enthalpy at 298.15 K (Hartree): -425.455386
Free energy at 298.15 K (Hartree): -425.505445
Heat capacity at 298.15 K (cal/mol K): 39.062
Atomization energy at 0 K (kcal/mol): -2138.0580774351
Atomization energy at 298.15 K (kcal/mol): -2151.4277841891
Atomization enthalpy at 298.15 K (kcal/mol): -2164.468676227
Atomization free energy at 298.15 K (kcal/mol): -1985.5539376561