Molecule SMILES: C#CCC1CCCC1
Rotational constants A, B, C (GHz): 4.92291, 1.14734, 0.98613
Dipole moment mu (Debye): 0.76
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1210.5709
Zero-point vibrational energy (Hartree): 0.177669
Internal energy at 0 K (Hartree): -311.857355
Internal energy at 298.15 K (Hartree): -311.848869
Enthalpy at 298.15 K (Hartree): -311.847925
Free energy at 298.15 K (Hartree): -311.891229
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1932.666851627
Atomization energy at 298.15 K (kcal/mol): -1945.117885205
Atomization enthalpy at 298.15 K (kcal/mol): -1956.380416737
Atomization free energy at 298.15 K (kcal/mol): -1800.6803736211