Molecule SMILES: C1CNC(=O)C(=NC1)N
Rotational constants A, B, C (GHz): 2.44314, 1.63556, 1.03958
Dipole moment mu (Debye): 2.7685
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1137.1896
Zero-point vibrational energy (Hartree): 0.150797
Internal energy at 0 K (Hartree): -435.311437
Internal energy at 298.15 K (Hartree): -435.303171
Enthalpy at 298.15 K (Hartree): -435.302227
Free energy at 298.15 K (Hartree): -435.344473
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1731.270975622
Atomization energy at 298.15 K (kcal/mol): -1742.081073165
Atomization enthalpy at 298.15 K (kcal/mol): -1752.156985178
Atomization free energy at 298.15 K (kcal/mol): -1608.507624898