Molecule SMILES: CC(O)(C#C)C1CCC1
Rotational constants A, B, C (GHz): 2.56521, 1.24016, 1.0349
Dipole moment mu (Debye): 1.1311
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1262.5555
Zero-point vibrational energy (Hartree): 0.179896
Internal energy at 0 K (Hartree): -387.046891
Internal energy at 298.15 K (Hartree): -387.0369
Enthalpy at 298.15 K (Hartree): -387.035955
Free energy at 298.15 K (Hartree): -387.081419
Heat capacity at 298.15 K (cal/mol K): 37.885
Atomization energy at 0 K (kcal/mol): -2011.0784937401
Atomization energy at 298.15 K (kcal/mol): -2023.473679017
Atomization enthalpy at 298.15 K (kcal/mol): -2035.327951536
Atomization free energy at 298.15 K (kcal/mol): -1870.119264543