Molecule SMILES: CCNc1ncco1
Rotational constants A, B, C (GHz): 7.31149, 1.14359, 1.00648
Dipole moment mu (Debye): 1.8374
Isotropic polarizability alpha (Bohr^3): 68.06
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1152.3653
Zero-point vibrational energy (Hartree): 0.131794
Internal energy at 0 K (Hartree): -379.955412
Internal energy at 298.15 K (Hartree): -379.947694
Enthalpy at 298.15 K (Hartree): -379.946749
Free energy at 298.15 K (Hartree): -379.988214
Heat capacity at 298.15 K (cal/mol K): 27.724
Atomization energy at 0 K (kcal/mol): -1560.656926103
Atomization energy at 298.15 K (kcal/mol): -1570.03379309
Atomization enthalpy at 298.15 K (kcal/mol): -1578.923713093
Atomization free energy at 298.15 K (kcal/mol): -1453.867444483