Molecule SMILES: N#CCCCC1CCO1
Rotational constants A, B, C (GHz): 5.74579, 0.58269, 0.55239
Dipole moment mu (Debye): 5.5788
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1959.3642
Zero-point vibrational energy (Hartree): 0.170843
Internal energy at 0 K (Hartree): -403.150887
Internal energy at 298.15 K (Hartree): -403.141349
Enthalpy at 298.15 K (Hartree): -403.140405
Free energy at 298.15 K (Hartree): -403.186952
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1927.73274836
Atomization energy at 298.15 K (kcal/mol): -1939.5230149611
Atomization enthalpy at 298.15 K (kcal/mol): -1950.784918984
Atomization free energy at 298.15 K (kcal/mol): -1794.1153744631