Molecule SMILES: CNC(=N)c1cnco1
Rotational constants A, B, C (GHz): 4.43453, 1.06609, 0.86451
Dipole moment mu (Debye): 2.5743
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1288.2631
Zero-point vibrational energy (Hartree): 0.125657
Internal energy at 0 K (Hartree): -434.101981
Internal energy at 298.15 K (Hartree): -434.093375
Enthalpy at 298.15 K (Hartree): -434.092431
Free energy at 298.15 K (Hartree): -434.136432
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1600.178070432
Atomization energy at 298.15 K (kcal/mol): -1608.997709427
Atomization enthalpy at 298.15 K (kcal/mol): -1617.88762943
Atomization free energy at 298.15 K (kcal/mol): -1491.673606715