Molecule SMILES: C1OC11C2NC1C1NC21
Rotational constants A, B, C (GHz): 3.04558, 1.88254, 1.52544
Dipole moment mu (Debye): 2.8159
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 896.0688
Zero-point vibrational energy (Hartree): 0.13841
Internal energy at 0 K (Hartree): -417.896166
Internal energy at 298.15 K (Hartree): -417.889752
Enthalpy at 298.15 K (Hartree): -417.888808
Free energy at 298.15 K (Hartree): -417.926608
Heat capacity at 298.15 K (cal/mol K): 27.034
Atomization energy at 0 K (kcal/mol): -1619.631476941
Atomization energy at 298.15 K (kcal/mol): -1630.715795917
Atomization enthalpy at 298.15 K (kcal/mol): -1640.198711925
Atomization free energy at 298.15 K (kcal/mol): -1502.233955676