Molecule SMILES: NC1=CNC(=N1)C1CO1
Rotational constants A, B, C (GHz): 5.46555, 0.9812, 0.88
Dipole moment mu (Debye): 2.5667
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1286.175
Zero-point vibrational energy (Hartree): 0.126131
Internal energy at 0 K (Hartree): -434.079079
Internal energy at 298.15 K (Hartree): -434.071058
Enthalpy at 298.15 K (Hartree): -434.070114
Free energy at 298.15 K (Hartree): -434.111879
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1585.806859314
Atomization energy at 298.15 K (kcal/mol): -1594.993591074
Atomization enthalpy at 298.15 K (kcal/mol): -1603.883511077
Atomization free energy at 298.15 K (kcal/mol): -1476.266378238