Molecule SMILES: C#CC12CCC1=CCO2
Rotational constants A, B, C (GHz): 2.38688, 1.81674, 1.32462
Dipole moment mu (Debye): 1.6912
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1009.2768
Zero-point vibrational energy (Hartree): 0.135359
Internal energy at 0 K (Hartree): -384.621716
Internal energy at 298.15 K (Hartree): -384.613907
Enthalpy at 298.15 K (Hartree): -384.612962
Free energy at 298.15 K (Hartree): -384.653839
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1744.9625944931
Atomization energy at 298.15 K (kcal/mol): -1755.1727934321
Atomization enthalpy at 298.15 K (kcal/mol): -1764.655081931
Atomization free energy at 298.15 K (kcal/mol): -1629.2361296951