Molecule SMILES: CNC(=N)c1nnon1
Rotational constants A, B, C (GHz): 4.63416, 1.05652, 0.86516
Dipole moment mu (Debye): 2.4048
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1255.2409
Zero-point vibrational energy (Hartree): 0.1005
Internal energy at 0 K (Hartree): -466.132245
Internal energy at 298.15 K (Hartree): -466.123754
Enthalpy at 298.15 K (Hartree): -466.12281
Free energy at 298.15 K (Hartree): -466.166403
Heat capacity at 298.15 K (cal/mol K): 28.986
Atomization energy at 0 K (kcal/mol): -1321.96066012
Atomization energy at 298.15 K (kcal/mol): -1329.074102144
Atomization enthalpy at 298.15 K (kcal/mol): -1336.778030137
Atomization free energy at 298.15 K (kcal/mol): -1226.0270842