Molecule SMILES: N=C1CC2CN2C(=O)N1
Rotational constants A, B, C (GHz): 2.69094, 1.71016, 1.11993
Dipole moment mu (Debye): 1.9646
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1041.4587
Zero-point vibrational energy (Hartree): 0.127283
Internal energy at 0 K (Hartree): -434.096202
Internal energy at 298.15 K (Hartree): -434.088944
Enthalpy at 298.15 K (Hartree): -434.088
Free energy at 298.15 K (Hartree): -434.128064
Heat capacity at 298.15 K (cal/mol K): 28.15
Atomization energy at 0 K (kcal/mol): -1596.551695921
Atomization energy at 298.15 K (kcal/mol): -1606.2172170481
Atomization enthalpy at 298.15 K (kcal/mol): -1615.107137051
Atomization free energy at 298.15 K (kcal/mol): -1486.422611403