Molecule SMILES: OC1CCC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.63121, 1.35482, 1.06382
Dipole moment mu (Debye): 2.4324
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1149.8262
Zero-point vibrational energy (Hartree): 0.134764
Internal energy at 0 K (Hartree): -421.818153
Internal energy at 298.15 K (Hartree): -421.80951
Enthalpy at 298.15 K (Hartree): -421.808566
Free energy at 298.15 K (Hartree): -421.851919
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1731.5527271631
Atomization energy at 298.15 K (kcal/mol): -1741.2389560871
Atomization enthalpy at 298.15 K (kcal/mol): -1750.721872095
Atomization free energy at 298.15 K (kcal/mol): -1616.60123598