Molecule SMILES: CCC#CC1CCCC1
Rotational constants A, B, C (GHz): 5.14079, 0.60675, 0.57514
Dipole moment mu (Debye): 0.0868
Isotropic polarizability alpha (Bohr^3): 96.24
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 2050.3069
Zero-point vibrational energy (Hartree): 0.206532
Internal energy at 0 K (Hartree): -351.156445
Internal energy at 298.15 K (Hartree): -351.146201
Enthalpy at 298.15 K (Hartree): -351.145256
Free energy at 298.15 K (Hartree): -351.194919
Heat capacity at 298.15 K (cal/mol K): 36.332
Atomization energy at 0 K (kcal/mol): -2216.1578475751
Atomization energy at 298.15 K (kcal/mol): -2230.1720060721
Atomization enthalpy at 298.15 K (kcal/mol): -2243.212270601
Atomization free energy at 298.15 K (kcal/mol): -2064.5598307921