Molecule SMILES: CC#CCCCN1CC1
Rotational constants A, B, C (GHz): 6.32353, 0.47556, 0.45658
Dipole moment mu (Debye): 0.9671
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 2429.9994
Zero-point vibrational energy (Hartree): 0.192251
Internal energy at 0 K (Hartree): -367.160259
Internal energy at 298.15 K (Hartree): -367.149422
Enthalpy at 298.15 K (Hartree): -367.148478
Free energy at 298.15 K (Hartree): -367.19897
Heat capacity at 298.15 K (cal/mol K): 37.314
Atomization energy at 0 K (kcal/mol): -2069.9469955571
Atomization energy at 298.15 K (kcal/mol): -2082.6998609641
Atomization enthalpy at 298.15 K (kcal/mol): -2095.147756997
Atomization free energy at 298.15 K (kcal/mol): -1924.8750723741