Molecule SMILES: CCCC(=O)CO
Rotational constants A, B, C (GHz): 8.13874, 1.11934, 1.01103
Dipole moment mu (Debye): 3.762
Isotropic polarizability alpha (Bohr^3): 61.46
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1151.7994
Zero-point vibrational energy (Hartree): 0.145356
Internal energy at 0 K (Hartree): -346.868453
Internal energy at 298.15 K (Hartree): -346.859501
Enthalpy at 298.15 K (Hartree): -346.858557
Free energy at 298.15 K (Hartree): -346.90291
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1570.469911845
Atomization energy at 298.15 K (kcal/mol): -1579.9609854701
Atomization enthalpy at 298.15 K (kcal/mol): -1589.445156496
Atomization free energy at 298.15 K (kcal/mol): -1460.8353044191