Molecule SMILES: CCC1C(C=O)C1C#C
Rotational constants A, B, C (GHz): 1.96942, 1.24416, 0.93494
Dipole moment mu (Debye): 3.0935
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1337.0455
Zero-point vibrational energy (Hartree): 0.156341
Internal energy at 0 K (Hartree): -385.858728
Internal energy at 298.15 K (Hartree): -385.84886
Enthalpy at 298.15 K (Hartree): -385.847916
Free energy at 298.15 K (Hartree): -385.893951
Heat capacity at 298.15 K (cal/mol K): 35.687
Atomization energy at 0 K (kcal/mol): -1893.347137687
Atomization energy at 298.15 K (kcal/mol): -1904.0424010831
Atomization enthalpy at 298.15 K (kcal/mol): -1914.711309101
Atomization free energy at 298.15 K (kcal/mol): -1766.1949890171