Molecule SMILES: CCC#CC1CCC1C
Rotational constants A, B, C (GHz): 3.76334, 0.69682, 0.64161
Dipole moment mu (Debye): 0.0839
Isotropic polarizability alpha (Bohr^3): 96.46
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1883.6047
Zero-point vibrational energy (Hartree): 0.204786
Internal energy at 0 K (Hartree): -351.131654
Internal energy at 298.15 K (Hartree): -351.121148
Enthalpy at 298.15 K (Hartree): -351.120204
Free energy at 298.15 K (Hartree): -351.170129
Heat capacity at 298.15 K (cal/mol K): 37.842
Atomization energy at 0 K (kcal/mol): -2200.6012719561
Atomization energy at 298.15 K (kcal/mol): -2214.4510230951
Atomization enthalpy at 298.15 K (kcal/mol): -2227.491915133
Atomization free energy at 298.15 K (kcal/mol): -2049.003882682