Molecule SMILES: CCCCC(O)C=O
Rotational constants A, B, C (GHz): 6.35697, 0.73942, 0.69538
Dipole moment mu (Debye): 2.2294
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1635.7153
Zero-point vibrational energy (Hartree): 0.174455
Internal energy at 0 K (Hartree): -386.159165
Internal energy at 298.15 K (Hartree): -386.149402
Enthalpy at 298.15 K (Hartree): -386.148458
Free energy at 298.15 K (Hartree): -386.194476
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -1848.703637391
Atomization energy at 298.15 K (kcal/mol): -1860.3520869581
Atomization enthalpy at 298.15 K (kcal/mol): -1871.61461849
Atomization free energy at 298.15 K (kcal/mol): -1717.1068424741