Molecule SMILES: CC#CCCC(=O)CO
Rotational constants A, B, C (GHz): 6.51837, 0.49743, 0.4677
Dipole moment mu (Debye): 3.9406
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 2292.0123
Zero-point vibrational energy (Hartree): 0.154709
Internal energy at 0 K (Hartree): -423.013223
Internal energy at 298.15 K (Hartree): -423.001771
Enthalpy at 298.15 K (Hartree): -423.000827
Free energy at 298.15 K (Hartree): -423.053897
Heat capacity at 298.15 K (cal/mol K): 37.439
Atomization energy at 0 K (kcal/mol): -1853.6182878791
Atomization energy at 298.15 K (kcal/mol): -1863.3189495101
Atomization enthalpy at 298.15 K (kcal/mol): -1873.9878575281
Atomization free energy at 298.15 K (kcal/mol): -1729.6306670961