Molecule SMILES: CC(CC#C)C1CCC1
Rotational constants A, B, C (GHz): 3.73504, 0.82014, 0.71666
Dipole moment mu (Debye): 0.7963
Isotropic polarizability alpha (Bohr^3): 92.15
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1634.8197
Zero-point vibrational energy (Hartree): 0.204316
Internal energy at 0 K (Hartree): -351.11975
Internal energy at 298.15 K (Hartree): -351.10967
Enthalpy at 298.15 K (Hartree): -351.108726
Free energy at 298.15 K (Hartree): -351.154967
Heat capacity at 298.15 K (cal/mol K): 37.916
Atomization energy at 0 K (kcal/mol): -2193.1314048201
Atomization energy at 298.15 K (kcal/mol): -2207.2484747931
Atomization enthalpy at 298.15 K (kcal/mol): -2220.289366831
Atomization free energy at 298.15 K (kcal/mol): -2039.4895912241