Molecule SMILES: CC#CC1CCCC1C
Rotational constants A, B, C (GHz): 2.23431, 1.11351, 0.91774
Dipole moment mu (Debye): 0.1846
Isotropic polarizability alpha (Bohr^3): 93.6
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1451.0961
Zero-point vibrational energy (Hartree): 0.205812
Internal energy at 0 K (Hartree): -351.157935
Internal energy at 298.15 K (Hartree): -351.147558
Enthalpy at 298.15 K (Hartree): -351.146614
Free energy at 298.15 K (Hartree): -351.196274
Heat capacity at 298.15 K (cal/mol K): 37.103
Atomization energy at 0 K (kcal/mol): -2217.0928359851
Atomization energy at 298.15 K (kcal/mol): -2231.0235357851
Atomization enthalpy at 298.15 K (kcal/mol): -2244.064427823
Atomization free energy at 298.15 K (kcal/mol): -2065.4101054871