Molecule SMILES: O=C1CC(C#C)C11CO1
Rotational constants A, B, C (GHz): 2.65719, 1.42353, 1.04217
Dipole moment mu (Debye): 2.8156
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1115.7705
Zero-point vibrational energy (Hartree): 0.109697
Internal energy at 0 K (Hartree): -420.569544
Internal energy at 298.15 K (Hartree): -420.561222
Enthalpy at 298.15 K (Hartree): -420.560278
Free energy at 298.15 K (Hartree): -420.602802
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1575.8909620961
Atomization energy at 298.15 K (kcal/mol): -1584.0015159211
Atomization enthalpy at 298.15 K (kcal/mol): -1592.298439919
Atomization free energy at 298.15 K (kcal/mol): -1473.9916581131