Molecule SMILES: CNC(=N)c1cocn1
Rotational constants A, B, C (GHz): 4.43313, 1.04825, 0.85227
Dipole moment mu (Debye): 2.5955
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1300.679
Zero-point vibrational energy (Hartree): 0.125571
Internal energy at 0 K (Hartree): -434.103482
Internal energy at 298.15 K (Hartree): -434.094782
Enthalpy at 298.15 K (Hartree): -434.093837
Free energy at 298.15 K (Hartree): -434.139053
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1601.119961441
Atomization energy at 298.15 K (kcal/mol): -1609.88061459
Atomization enthalpy at 298.15 K (kcal/mol): -1618.769907084
Atomization free energy at 298.15 K (kcal/mol): -1493.318307804