Molecule SMILES: CCC1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.46256, 0.96814, 0.8502
Dipole moment mu (Debye): 2.6467
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1414.67
Zero-point vibrational energy (Hartree): 0.156724
Internal energy at 0 K (Hartree): -385.870779
Internal energy at 298.15 K (Hartree): -385.861189
Enthalpy at 298.15 K (Hartree): -385.860245
Free energy at 298.15 K (Hartree): -385.905728
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1900.9092486461
Atomization energy at 298.15 K (kcal/mol): -1911.7789595441
Atomization enthalpy at 298.15 K (kcal/mol): -1922.447867562
Atomization free energy at 298.15 K (kcal/mol): -1773.5851625101