Molecule SMILES: CC(O)C(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.70936, 1.56655, 0.95984
Dipole moment mu (Debye): 1.7483
Isotropic polarizability alpha (Bohr^3): 84.49
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1313.0251
Zero-point vibrational energy (Hartree): 0.179627
Internal energy at 0 K (Hartree): -387.039388
Internal energy at 298.15 K (Hartree): -387.029053
Enthalpy at 298.15 K (Hartree): -387.028109
Free energy at 298.15 K (Hartree): -387.074594
Heat capacity at 298.15 K (cal/mol K): 38.459
Atomization energy at 0 K (kcal/mol): -2006.370293713
Atomization energy at 298.15 K (kcal/mol): -2018.549615894
Atomization enthalpy at 298.15 K (kcal/mol): -2030.404515922
Atomization free energy at 298.15 K (kcal/mol): -1865.836515618