Molecule SMILES: OC1CC1C#CC=O
Rotational constants A, B, C (GHz): 5.79706, 0.88035, 0.81187
Dipole moment mu (Debye): 3.9822
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1341.7176
Zero-point vibrational energy (Hartree): 0.104992
Internal energy at 0 K (Hartree): -382.497097
Internal energy at 298.15 K (Hartree): -382.488726
Enthalpy at 298.15 K (Hartree): -382.487782
Free energy at 298.15 K (Hartree): -382.531026
Heat capacity at 298.15 K (cal/mol K): 28.679
Atomization energy at 0 K (kcal/mol): -1434.2778685211
Atomization energy at 298.15 K (kcal/mol): -1441.4684941521
Atomization enthalpy at 298.15 K (kcal/mol): -1449.173049654
Atomization free energy at 298.15 K (kcal/mol): -1341.9267414821