Molecule SMILES: CC(=O)C1(CC1)CC#C
Rotational constants A, B, C (GHz): 2.19916, 1.39691, 1.03582
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1217.9349
Zero-point vibrational energy (Hartree): 0.156254
Internal energy at 0 K (Hartree): -385.868227
Internal energy at 298.15 K (Hartree): -385.858591
Enthalpy at 298.15 K (Hartree): -385.857646
Free energy at 298.15 K (Hartree): -385.902899
Heat capacity at 298.15 K (cal/mol K): 35.911
Atomization energy at 0 K (kcal/mol): -1899.307845678
Atomization energy at 298.15 K (kcal/mol): -1910.148691162
Atomization enthalpy at 298.15 K (kcal/mol): -1920.816971671
Atomization free energy at 298.15 K (kcal/mol): -1771.809939549