Molecule SMILES: C1NC11C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.92741, 1.76378, 1.38994
Dipole moment mu (Debye): 2.0182
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 948.5854
Zero-point vibrational energy (Hartree): 0.138028
Internal energy at 0 K (Hartree): -417.924756
Internal energy at 298.15 K (Hartree): -417.917986
Enthalpy at 298.15 K (Hartree): -417.917042
Free energy at 298.15 K (Hartree): -417.955758
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1637.571959251
Atomization energy at 298.15 K (kcal/mol): -1648.432885023
Atomization enthalpy at 298.15 K (kcal/mol): -1657.915801031
Atomization free energy at 298.15 K (kcal/mol): -1520.525843026