Molecule SMILES: N#CCNCC1CO1
Rotational constants A, B, C (GHz): 8.0001, 0.7704, 0.73145
Dipole moment mu (Debye): 5.0967
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1471.1204
Zero-point vibrational energy (Hartree): 0.130263
Internal energy at 0 K (Hartree): -379.891292
Internal energy at 298.15 K (Hartree): -379.88293
Enthalpy at 298.15 K (Hartree): -379.881986
Free energy at 298.15 K (Hartree): -379.925345
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1520.421049023
Atomization energy at 298.15 K (kcal/mol): -1529.393800214
Atomization enthalpy at 298.15 K (kcal/mol): -1538.284347726
Atomization free energy at 298.15 K (kcal/mol): -1414.416581162