Molecule SMILES: N#CCCC1CN1
Rotational constants A, B, C (GHz): 10.59289, 1.0954, 1.06573
Dipole moment mu (Debye): 2.9672
Isotropic polarizability alpha (Bohr^3): 61.77
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1059.6836
Zero-point vibrational energy (Hartree): 0.125976
Internal energy at 0 K (Hartree): -304.687053
Internal energy at 298.15 K (Hartree): -304.679807
Enthalpy at 298.15 K (Hartree): -304.678863
Free energy at 298.15 K (Hartree): -304.718938
Heat capacity at 298.15 K (cal/mol K): 25.36
Atomization energy at 0 K (kcal/mol): -1432.783142083
Atomization energy at 298.15 K (kcal/mol): -1441.567640574
Atomization enthalpy at 298.15 K (kcal/mol): -1449.86581959
Atomization free energy at 298.15 K (kcal/mol): -1334.801376787