Molecule SMILES: C1C2C3CN1C23
Rotational constants A, B, C (GHz): 6.18567, 5.559, 4.35023
Dipole moment mu (Debye): 1.6597
Isotropic polarizability alpha (Bohr^3): 52.16
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 397.6097
Zero-point vibrational energy (Hartree): 0.110471
Internal energy at 0 K (Hartree): -249.269471
Internal energy at 298.15 K (Hartree): -249.265191
Enthalpy at 298.15 K (Hartree): -249.264247
Free energy at 298.15 K (Hartree): -249.29668
Heat capacity at 298.15 K (cal/mol K): 17.297
Atomization energy at 0 K (kcal/mol): -1223.541521051
Atomization energy at 298.15 K (kcal/mol): -1232.410105748
Atomization enthalpy at 298.15 K (kcal/mol): -1239.522920263
Atomization free energy at 298.15 K (kcal/mol): -1138.746229881