Molecule SMILES: CCNCc1ncco1
Rotational constants A, B, C (GHz): 5.40968, 0.73415, 0.68136
Dipole moment mu (Debye): 1.9766
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1682.6061
Zero-point vibrational energy (Hartree): 0.160278
Internal energy at 0 K (Hartree): -419.229996
Internal energy at 298.15 K (Hartree): -419.221029
Enthalpy at 298.15 K (Hartree): -419.220085
Free energy at 298.15 K (Hartree): -419.265092
Heat capacity at 298.15 K (cal/mol K): 31.875
Atomization energy at 0 K (kcal/mol): -1828.770186497
Atomization energy at 298.15 K (kcal/mol): -1840.029580484
Atomization enthalpy at 298.15 K (kcal/mol): -1850.698488502
Atomization free energy at 298.15 K (kcal/mol): -1700.922130346