Molecule SMILES: N#CCCC1CCCO1
Rotational constants A, B, C (GHz): 5.21473, 0.70726, 0.65888
Dipole moment mu (Debye): 5.2438
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1688.1849
Zero-point vibrational energy (Hartree): 0.171997
Internal energy at 0 K (Hartree): -403.179574
Internal energy at 298.15 K (Hartree): -403.170445
Enthalpy at 298.15 K (Hartree): -403.1695
Free energy at 298.15 K (Hartree): -403.215068
Heat capacity at 298.15 K (cal/mol K): 32.598
Atomization energy at 0 K (kcal/mol): -1945.734099043
Atomization energy at 298.15 K (kcal/mol): -1957.781016825
Atomization enthalpy at 298.15 K (kcal/mol): -1969.042293339
Atomization free energy at 298.15 K (kcal/mol): -1811.758417507