Molecule SMILES: CC(=O)C#CCCO
Rotational constants A, B, C (GHz): 7.1491, 0.66614, 0.61634
Dipole moment mu (Debye): 2.3081
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1740.2368
Zero-point vibrational energy (Hartree): 0.127284
Internal energy at 0 K (Hartree): -383.727345
Internal energy at 298.15 K (Hartree): -383.717606
Enthalpy at 298.15 K (Hartree): -383.716662
Free energy at 298.15 K (Hartree): -383.763558
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1578.4179408391
Atomization energy at 298.15 K (kcal/mol): -1586.527239646
Atomization enthalpy at 298.15 K (kcal/mol): -1595.417787158
Atomization free energy at 298.15 K (kcal/mol): -1474.129082584