Molecule SMILES: C#CCCCC1CCO1
Rotational constants A, B, C (GHz): 5.69119, 0.58398, 0.55296
Dipole moment mu (Debye): 2.2525
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1996.6251
Zero-point vibrational energy (Hartree): 0.180932
Internal energy at 0 K (Hartree): -387.042
Internal energy at 298.15 K (Hartree): -387.032062
Enthalpy at 298.15 K (Hartree): -387.031117
Free energy at 298.15 K (Hartree): -387.078297
Heat capacity at 298.15 K (cal/mol K): 35.504
Atomization energy at 0 K (kcal/mol): -2008.009347221
Atomization energy at 298.15 K (kcal/mol): -2020.4377904751
Atomization enthalpy at 298.15 K (kcal/mol): -2032.292062994
Atomization free energy at 298.15 K (kcal/mol): -1868.1601814451