Molecule SMILES: CC(=O)CCCCC#C
Rotational constants A, B, C (GHz): 6.71029, 0.48214, 0.45609
Dipole moment mu (Debye): 2.3872
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 2341.5797
Zero-point vibrational energy (Hartree): 0.178264
Internal energy at 0 K (Hartree): -387.088141
Internal energy at 298.15 K (Hartree): -387.076942
Enthalpy at 298.15 K (Hartree): -387.075998
Free energy at 298.15 K (Hartree): -387.12676
Heat capacity at 298.15 K (cal/mol K): 38.614
Atomization energy at 0 K (kcal/mol): -2036.9632399901
Atomization energy at 298.15 K (kcal/mol): -2048.600394395
Atomization enthalpy at 298.15 K (kcal/mol): -2060.455294423
Atomization free energy at 298.15 K (kcal/mol): -1898.571150112