Molecule SMILES: C#CC1(CC1)C=O
Rotational constants A, B, C (GHz): 4.58943, 2.2025, 1.68158
Dipole moment mu (Debye): 2.1229
Isotropic polarizability alpha (Bohr^3): 61.3
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 730.4353
Zero-point vibrational energy (Hartree): 0.099518
Internal energy at 0 K (Hartree): -307.283509
Internal energy at 298.15 K (Hartree): -307.276421
Enthalpy at 298.15 K (Hartree): -307.275476
Free energy at 298.15 K (Hartree): -307.314436
Heat capacity at 298.15 K (cal/mol K): 25.669
Atomization energy at 0 K (kcal/mol): -1340.77337994
Atomization energy at 298.15 K (kcal/mol): -1347.880546874
Atomization enthalpy at 298.15 K (kcal/mol): -1354.992106371
Atomization free energy at 298.15 K (kcal/mol): -1255.92161296