Molecule SMILES: C1CN(C1=O)C(=N)N
Rotational constants A, B, C (GHz): 3.43891, 1.95145, 1.26772
Dipole moment mu (Debye): 0.5572
Isotropic polarizability alpha (Bohr^3): 65.4
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 913.7218
Zero-point vibrational energy (Hartree): 0.12033
Internal energy at 0 K (Hartree): -396.02195
Internal energy at 298.15 K (Hartree): -396.014377
Enthalpy at 298.15 K (Hartree): -396.013433
Free energy at 298.15 K (Hartree): -396.053913
Heat capacity at 298.15 K (cal/mol K): 27.959
Atomization energy at 0 K (kcal/mol): -1453.805948601
Atomization energy at 298.15 K (kcal/mol): -1462.38462414
Atomization enthalpy at 298.15 K (kcal/mol): -1470.682175647
Atomization free energy at 298.15 K (kcal/mol): -1352.867360897