Molecule SMILES: CC#CCC(O)C1CC1
Rotational constants A, B, C (GHz): 4.43707, 0.64644, 0.60552
Dipole moment mu (Debye): 1.3055
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1914.3061
Zero-point vibrational energy (Hartree): 0.179791
Internal energy at 0 K (Hartree): -387.051839
Internal energy at 298.15 K (Hartree): -387.04095
Enthalpy at 298.15 K (Hartree): -387.040006
Free energy at 298.15 K (Hartree): -387.089685
Heat capacity at 298.15 K (cal/mol K): 38.006
Atomization energy at 0 K (kcal/mol): -2014.183408272
Atomization energy at 298.15 K (kcal/mol): -2026.0150904671
Atomization enthalpy at 298.15 K (kcal/mol): -2037.869990495
Atomization free energy at 298.15 K (kcal/mol): -1875.306253937