Molecule SMILES: CC(=O)CCCC#C
Rotational constants A, B, C (GHz): 6.99904, 0.74307, 0.68296
Dipole moment mu (Debye): 2.8836
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1604.5237
Zero-point vibrational energy (Hartree): 0.149864
Internal energy at 0 K (Hartree): -347.798946
Internal energy at 298.15 K (Hartree): -347.789099
Enthalpy at 298.15 K (Hartree): -347.788155
Free energy at 298.15 K (Hartree): -347.835228
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1759.681445597
Atomization energy at 298.15 K (kcal/mol): -1769.500706429
Atomization enthalpy at 298.15 K (kcal/mol): -1779.577245951
Atomization free energy at 298.15 K (kcal/mol): -1642.320947363