Molecule SMILES: C1NC11C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.05893, 1.86552, 1.50894
Dipole moment mu (Debye): 1.8381
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 901.6942
Zero-point vibrational energy (Hartree): 0.138117
Internal energy at 0 K (Hartree): -417.892858
Internal energy at 298.15 K (Hartree): -417.886368
Enthalpy at 298.15 K (Hartree): -417.885423
Free energy at 298.15 K (Hartree): -417.923392
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1617.555677169
Atomization energy at 298.15 K (kcal/mol): -1628.592305461
Atomization enthalpy at 298.15 K (kcal/mol): -1638.07459396
Atomization free energy at 298.15 K (kcal/mol): -1500.215886732