Molecule SMILES: O=CCC(C#C)C1CC1
Rotational constants A, B, C (GHz): 1.97481, 1.26721, 0.81779
Dipole moment mu (Debye): 2.1975
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1389.2293
Zero-point vibrational energy (Hartree): 0.156139
Internal energy at 0 K (Hartree): -385.848887
Internal energy at 298.15 K (Hartree): -385.83913
Enthalpy at 298.15 K (Hartree): -385.838186
Free energy at 298.15 K (Hartree): -385.884417
Heat capacity at 298.15 K (cal/mol K): 35.193
Atomization energy at 0 K (kcal/mol): -1887.171821618
Atomization energy at 298.15 K (kcal/mol): -1897.9367385131
Atomization enthalpy at 298.15 K (kcal/mol): -1908.605646531
Atomization free energy at 298.15 K (kcal/mol): -1760.2123182111