Molecule SMILES: CN(C=N)C(=O)NC=N
Rotational constants A, B, C (GHz): 4.43197, 0.86047, 0.7239
Dipole moment mu (Debye): 0.5277
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1500.8901
Zero-point vibrational energy (Hartree): 0.136712
Internal energy at 0 K (Hartree): -451.372987
Internal energy at 298.15 K (Hartree): -451.36354
Enthalpy at 298.15 K (Hartree): -451.362596
Free energy at 298.15 K (Hartree): -451.407831
Heat capacity at 298.15 K (cal/mol K): 33.151
Atomization energy at 0 K (kcal/mol): -1621.289983228
Atomization energy at 298.15 K (kcal/mol): -1630.469812389
Atomization enthalpy at 298.15 K (kcal/mol): -1639.952728397
Atomization free energy at 298.15 K (kcal/mol): -1506.038542743