Molecule SMILES: NC1=C(OC=N1)C1CN1
Rotational constants A, B, C (GHz): 3.02684, 1.44488, 1.04084
Dipole moment mu (Debye): 0.5504
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1109.22
Zero-point vibrational energy (Hartree): 0.126903
Internal energy at 0 K (Hartree): -434.063536
Internal energy at 298.15 K (Hartree): -434.055677
Enthalpy at 298.15 K (Hartree): -434.054733
Free energy at 298.15 K (Hartree): -434.09658
Heat capacity at 298.15 K (cal/mol K): 29.09
Atomization energy at 0 K (kcal/mol): -1576.053486927
Atomization energy at 298.15 K (kcal/mol): -1585.341875145
Atomization enthalpy at 298.15 K (kcal/mol): -1594.231795148
Atomization free energy at 298.15 K (kcal/mol): -1466.666118047