Molecule SMILES: CC(CO)C#CCC#C
Rotational constants A, B, C (GHz): 3.34673, 0.62703, 0.54798
Dipole moment mu (Debye): 0.8836
Isotropic polarizability alpha (Bohr^3): 86.07
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1988.6749
Zero-point vibrational energy (Hartree): 0.155492
Internal energy at 0 K (Hartree): -385.823193
Internal energy at 298.15 K (Hartree): -385.812159
Enthalpy at 298.15 K (Hartree): -385.811215
Free energy at 298.15 K (Hartree): -385.861526
Heat capacity at 298.15 K (cal/mol K): 38.306
Atomization energy at 0 K (kcal/mol): -1871.0486053721
Atomization energy at 298.15 K (kcal/mol): -1881.012193274
Atomization enthalpy at 298.15 K (kcal/mol): -1891.681101292
Atomization free energy at 298.15 K (kcal/mol): -1745.848009692