Molecule SMILES: CC#CC1CCC1CO
Rotational constants A, B, C (GHz): 2.44796, 0.93673, 0.7306
Dipole moment mu (Debye): 1.4853
Isotropic polarizability alpha (Bohr^3): 88.23
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1609.8633
Zero-point vibrational energy (Hartree): 0.180973
Internal energy at 0 K (Hartree): -387.052599
Internal energy at 298.15 K (Hartree): -387.042118
Enthalpy at 298.15 K (Hartree): -387.041174
Free energy at 298.15 K (Hartree): -387.089888
Heat capacity at 298.15 K (cal/mol K): 36.789
Atomization energy at 0 K (kcal/mol): -2014.6603151121
Atomization energy at 298.15 K (kcal/mol): -2026.7480209791
Atomization enthalpy at 298.15 K (kcal/mol): -2038.602921007
Atomization free energy at 298.15 K (kcal/mol): -1875.433638264