Molecule SMILES: CCNC(=NC)C(=O)N
Rotational constants A, B, C (GHz): 2.35334, 1.06321, 0.77234
Dipole moment mu (Debye): 3.8174
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1518.2171
Zero-point vibrational energy (Hartree): 0.169709
Internal energy at 0 K (Hartree): -436.500188
Internal energy at 298.15 K (Hartree): -436.48946
Enthalpy at 298.15 K (Hartree): -436.488516
Free energy at 298.15 K (Hartree): -436.536574
Heat capacity at 298.15 K (cal/mol K): 38
Atomization energy at 0 K (kcal/mol): -1849.371306967
Atomization energy at 298.15 K (kcal/mol): -1860.41358284
Atomization enthalpy at 298.15 K (kcal/mol): -1871.675486863
Atomization free energy at 298.15 K (kcal/mol): -1715.339149621