Molecule SMILES: CCC#CCC1(CC1)C
Rotational constants A, B, C (GHz): 3.66259, 0.65396, 0.62909
Dipole moment mu (Debye): 0.1814
Isotropic polarizability alpha (Bohr^3): 95.38
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1945.7204
Zero-point vibrational energy (Hartree): 0.203715
Internal energy at 0 K (Hartree): -351.129639
Internal energy at 298.15 K (Hartree): -351.118805
Enthalpy at 298.15 K (Hartree): -351.117861
Free energy at 298.15 K (Hartree): -351.168188
Heat capacity at 298.15 K (cal/mol K): 39.124
Atomization energy at 0 K (kcal/mol): -2199.336841321
Atomization energy at 298.15 K (kcal/mol): -2212.9807695081
Atomization enthalpy at 298.15 K (kcal/mol): -2226.021661546
Atomization free energy at 298.15 K (kcal/mol): -2047.785887713