Molecule SMILES: C#CCCCC=O
Rotational constants A, B, C (GHz): 12.47598, 0.88669, 0.85681
Dipole moment mu (Debye): 2.247
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1259.0437
Zero-point vibrational energy (Hartree): 0.122181
Internal energy at 0 K (Hartree): -308.496367
Internal energy at 298.15 K (Hartree): -308.488128
Enthalpy at 298.15 K (Hartree): -308.487184
Free energy at 298.15 K (Hartree): -308.52977
Heat capacity at 298.15 K (cal/mol K): 27.936
Atomization energy at 0 K (kcal/mol): -1474.001070748
Atomization energy at 298.15 K (kcal/mol): -1482.163080311
Atomization enthalpy at 298.15 K (kcal/mol): -1490.461259327
Atomization free energy at 298.15 K (kcal/mol): -1377.33205428