Molecule SMILES: CCCC(CO)C(C)O
Rotational constants A, B, C (GHz): 1.76354, 0.97976, 0.74341
Dipole moment mu (Debye): 2.0889
Isotropic polarizability alpha (Bohr^3): 85.54
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1691.7664
Zero-point vibrational energy (Hartree): 0.22622
Internal energy at 0 K (Hartree): -426.627433
Internal energy at 298.15 K (Hartree): -426.615501
Enthalpy at 298.15 K (Hartree): -426.614557
Free energy at 298.15 K (Hartree): -426.665145
Heat capacity at 298.15 K (cal/mol K): 42.779
Atomization energy at 0 K (kcal/mol): -2238.0127310271
Atomization energy at 298.15 K (kcal/mol): -2252.7435048021
Atomization enthalpy at 298.15 K (kcal/mol): -2266.97038885
Atomization free energy at 298.15 K (kcal/mol): -2072.0535432701