Molecule SMILES: C#CCC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.34838, 1.034, 0.92871
Dipole moment mu (Debye): 2.4305
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1193.5329
Zero-point vibrational energy (Hartree): 0.128033
Internal energy at 0 K (Hartree): -346.579963
Internal energy at 298.15 K (Hartree): -346.571816
Enthalpy at 298.15 K (Hartree): -346.570872
Free energy at 298.15 K (Hartree): -346.61342
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1622.6102621641
Atomization energy at 298.15 K (kcal/mol): -1631.719182808
Atomization enthalpy at 298.15 K (kcal/mol): -1640.60973032
Atomization free energy at 298.15 K (kcal/mol): -1516.8480127771