Molecule SMILES: CCC1CC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.36739, 1.17073, 0.90319
Dipole moment mu (Debye): 2.0875
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1353.3871
Zero-point vibrational energy (Hartree): 0.155987
Internal energy at 0 K (Hartree): -385.862571
Internal energy at 298.15 K (Hartree): -385.852676
Enthalpy at 298.15 K (Hartree): -385.851732
Free energy at 298.15 K (Hartree): -385.897361
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -1895.7586547741
Atomization energy at 298.15 K (kcal/mol): -1906.4369754271
Atomization enthalpy at 298.15 K (kcal/mol): -1917.105883445
Atomization free energy at 298.15 K (kcal/mol): -1768.3347947071