Molecule SMILES: CCC1CCC(C1)C#C
Rotational constants A, B, C (GHz): 4.5987, 0.79525, 0.71388
Dipole moment mu (Debye): 0.9015
Isotropic polarizability alpha (Bohr^3): 92.47
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1646.0087
Zero-point vibrational energy (Hartree): 0.205826
Internal energy at 0 K (Hartree): -351.147106
Internal energy at 298.15 K (Hartree): -351.137311
Enthalpy at 298.15 K (Hartree): -351.136367
Free energy at 298.15 K (Hartree): -351.182804
Heat capacity at 298.15 K (cal/mol K): 37.048
Atomization energy at 0 K (kcal/mol): -2210.2975410241
Atomization energy at 298.15 K (kcal/mol): -2224.5934510621
Atomization enthalpy at 298.15 K (kcal/mol): -2237.6343431
Atomization free energy at 298.15 K (kcal/mol): -2056.957559257