Molecule SMILES: C#CCCC1C2CCC12
Rotational constants A, B, C (GHz): 4.13957, 0.78198, 0.75625
Dipole moment mu (Debye): 1.0637
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1581.0087
Zero-point vibrational energy (Hartree): 0.182251
Internal energy at 0 K (Hartree): -349.891581
Internal energy at 298.15 K (Hartree): -349.882565
Enthalpy at 298.15 K (Hartree): -349.881621
Free energy at 298.15 K (Hartree): -349.926015
Heat capacity at 298.15 K (cal/mol K): 34.419
Atomization energy at 0 K (kcal/mol): -2050.295923713
Atomization energy at 298.15 K (kcal/mol): -2063.3035577741
Atomization enthalpy at 298.15 K (kcal/mol): -2075.158457802
Atomization free energy at 298.15 K (kcal/mol): -1909.5337323421