Molecule SMILES: CN=C(C(=O)N)N
Rotational constants A, B, C (GHz): 4.95658, 2.02275, 1.45089
Dipole moment mu (Debye): 1.7515
Isotropic polarizability alpha (Bohr^3): 56.91
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 807.0653
Zero-point vibrational energy (Hartree): 0.113148
Internal energy at 0 K (Hartree): -357.942023
Internal energy at 298.15 K (Hartree): -357.93399
Enthalpy at 298.15 K (Hartree): -357.933046
Free energy at 298.15 K (Hartree): -357.974006
Heat capacity at 298.15 K (cal/mol K): 28.436
Atomization energy at 0 K (kcal/mol): -1307.499087706
Atomization energy at 298.15 K (kcal/mol): -1314.899928852
Atomization enthalpy at 298.15 K (kcal/mol): -1322.605111863
Atomization free energy at 298.15 K (kcal/mol): -1215.700168587