Molecule SMILES: C(=N)NC(=N)C(=O)N
Rotational constants A, B, C (GHz): 4.85886, 1.34168, 1.05137
Dipole moment mu (Debye): 0.926
Isotropic polarizability alpha (Bohr^3): 62.44
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1044.6072
Zero-point vibrational energy (Hartree): 0.108999
Internal energy at 0 K (Hartree): -412.093436
Internal energy at 298.15 K (Hartree): -412.085547
Enthalpy at 298.15 K (Hartree): -412.084603
Free energy at 298.15 K (Hartree): -412.125863
Heat capacity at 298.15 K (cal/mol K): 28.467
Atomization energy at 0 K (kcal/mol): -1350.059885631
Atomization energy at 298.15 K (kcal/mol): -1357.551088073
Atomization enthalpy at 298.15 K (kcal/mol): -1365.255643575
Atomization free energy at 298.15 K (kcal/mol): -1255.78983607