Molecule SMILES: C#CCCC1CCC1
Rotational constants A, B, C (GHz): 7.20782, 0.82581, 0.78324
Dipole moment mu (Debye): 0.8621
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1471.1136
Zero-point vibrational energy (Hartree): 0.17632
Internal energy at 0 K (Hartree): -311.82997
Internal energy at 298.15 K (Hartree): -311.821212
Enthalpy at 298.15 K (Hartree): -311.820268
Free energy at 298.15 K (Hartree): -311.863805
Heat capacity at 298.15 K (cal/mol K): 32.375
Atomization energy at 0 K (kcal/mol): -1915.482517662
Atomization energy at 298.15 K (kcal/mol): -1927.7628687921
Atomization enthalpy at 298.15 K (kcal/mol): -1939.025400324
Atomization free energy at 298.15 K (kcal/mol): -1783.4715668051