Molecule SMILES: CC(O)CCCC#C
Rotational constants A, B, C (GHz): 6.15373, 0.71982, 0.6711
Dipole moment mu (Debye): 1.9016
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1670.8473
Zero-point vibrational energy (Hartree): 0.17395
Internal energy at 0 K (Hartree): -348.978071
Internal energy at 298.15 K (Hartree): -348.968018
Enthalpy at 298.15 K (Hartree): -348.967074
Free energy at 298.15 K (Hartree): -349.013421
Heat capacity at 298.15 K (cal/mol K): 36.041
Atomization energy at 0 K (kcal/mol): -1871.741375308
Atomization energy at 298.15 K (kcal/mol): -1883.208474774
Atomization enthalpy at 298.15 K (kcal/mol): -1894.471006306
Atomization free energy at 298.15 K (kcal/mol): -1740.425076914