Molecule SMILES: N#CCCCCC1CO1
Rotational constants A, B, C (GHz): 8.01834, 0.46615, 0.45793
Dipole moment mu (Debye): 4.0882
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 2298.0712
Zero-point vibrational energy (Hartree): 0.170028
Internal energy at 0 K (Hartree): -403.147596
Internal energy at 298.15 K (Hartree): -403.137736
Enthalpy at 298.15 K (Hartree): -403.136791
Free energy at 298.15 K (Hartree): -403.183977
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1925.6676162411
Atomization energy at 298.15 K (kcal/mol): -1937.2558249441
Atomization enthalpy at 298.15 K (kcal/mol): -1948.517101458
Atomization free energy at 298.15 K (kcal/mol): -1792.2485351881