Molecule SMILES: CC#CC1CC(=O)C1C
Rotational constants A, B, C (GHz): 2.82586, 0.93449, 0.84855
Dipole moment mu (Debye): 2.7243
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1466.6336
Zero-point vibrational energy (Hartree): 0.156288
Internal energy at 0 K (Hartree): -385.882313
Internal energy at 298.15 K (Hartree): -385.872136
Enthalpy at 298.15 K (Hartree): -385.871192
Free energy at 298.15 K (Hartree): -385.919426
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -1908.1469374521
Atomization energy at 298.15 K (kcal/mol): -1918.6483005671
Atomization enthalpy at 298.15 K (kcal/mol): -1929.317208585
Atomization free energy at 298.15 K (kcal/mol): -1782.1807807921