Molecule SMILES: CCNc1cnoc1C
Rotational constants A, B, C (GHz): 3.19946, 1.0016, 0.7808
Dipole moment mu (Debye): 4.1205
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.201
Electronic spatial extent r2 (Bohr^2): 1473.0462
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -419.201823
Internal energy at 298.15 K (Hartree): -419.192304
Enthalpy at 298.15 K (Hartree): -419.19136
Free energy at 298.15 K (Hartree): -419.237629
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1811.09137544
Atomization energy at 298.15 K (kcal/mol): -1822.004384459
Atomization enthalpy at 298.15 K (kcal/mol): -1832.673292477
Atomization free energy at 298.15 K (kcal/mol): -1683.6888506791