Molecule SMILES: CCC#CC1CCC=C1
Rotational constants A, B, C (GHz): 5.36557, 0.63435, 0.6037
Dipole moment mu (Debye): 0.1293
Isotropic polarizability alpha (Bohr^3): 94.86
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1937.2705
Zero-point vibrational energy (Hartree): 0.182699
Internal energy at 0 K (Hartree): -349.948015
Internal energy at 298.15 K (Hartree): -349.938379
Enthalpy at 298.15 K (Hartree): -349.937435
Free energy at 298.15 K (Hartree): -349.985276
Heat capacity at 298.15 K (cal/mol K): 34.717
Atomization energy at 0 K (kcal/mol): -2085.708766619
Atomization energy at 298.15 K (kcal/mol): -2098.3273451001
Atomization enthalpy at 298.15 K (kcal/mol): -2110.182245128
Atomization free energy at 298.15 K (kcal/mol): -1946.7205431911