Molecule SMILES: OC1(CCC1C=O)C#C
Rotational constants A, B, C (GHz): 2.58876, 1.20998, 1.097
Dipole moment mu (Debye): 3.908
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1175.7886
Zero-point vibrational energy (Hartree): 0.132389
Internal energy at 0 K (Hartree): -421.781995
Internal energy at 298.15 K (Hartree): -421.772527
Enthalpy at 298.15 K (Hartree): -421.771583
Free energy at 298.15 K (Hartree): -421.816615
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -1708.8632567411
Atomization energy at 298.15 K (kcal/mol): -1718.0317907401
Atomization enthalpy at 298.15 K (kcal/mol): -1727.514706748
Atomization free energy at 298.15 K (kcal/mol): -1594.447658244