Molecule SMILES: NC1CN2C1C(O)C2=N
Rotational constants A, B, C (GHz): 2.41386, 1.50936, 1.17375
Dipole moment mu (Debye): 4.2009
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1100.7717
Zero-point vibrational energy (Hartree): 0.148575
Internal energy at 0 K (Hartree): -435.206058
Internal energy at 298.15 K (Hartree): -435.197501
Enthalpy at 298.15 K (Hartree): -435.196557
Free energy at 298.15 K (Hartree): -435.239476
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1665.144704711
Atomization energy at 298.15 K (kcal/mol): -1675.772197135
Atomization enthalpy at 298.15 K (kcal/mol): -1685.848109148
Atomization free energy at 298.15 K (kcal/mol): -1542.621062425