Molecule SMILES: N#CCCC12CN1CC2
Rotational constants A, B, C (GHz): 5.14061, 0.75708, 0.72489
Dipole moment mu (Debye): 4.4442
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1560.158
Zero-point vibrational energy (Hartree): 0.160008
Internal energy at 0 K (Hartree): -382.043723
Internal energy at 298.15 K (Hartree): -382.035085
Enthalpy at 298.15 K (Hartree): -382.03414
Free energy at 298.15 K (Hartree): -382.077965
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1848.558055303
Atomization energy at 298.15 K (kcal/mol): -1860.02452726
Atomization enthalpy at 298.15 K (kcal/mol): -1870.692807769
Atomization free energy at 298.15 K (kcal/mol): -1720.430130138