Molecule SMILES: CCCC(O)C(=O)CO
Rotational constants A, B, C (GHz): 2.92409, 0.77271, 0.64493
Dipole moment mu (Debye): 1.8214
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.274
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1763.7392
Zero-point vibrational energy (Hartree): 0.17929
Internal energy at 0 K (Hartree): -461.381978
Internal energy at 298.15 K (Hartree): -461.371123
Enthalpy at 298.15 K (Hartree): -461.370179
Free energy at 298.15 K (Hartree): -461.419106
Heat capacity at 298.15 K (cal/mol K): 38.289
Atomization energy at 0 K (kcal/mol): -1947.9968964971
Atomization energy at 298.15 K (kcal/mol): -1959.84865898
Atomization enthalpy at 298.15 K (kcal/mol): -1971.7035590081
Atomization free energy at 298.15 K (kcal/mol): -1808.157143356