Molecule SMILES: C(C(=O)N(C=N)C=O)N
Rotational constants A, B, C (GHz): 3.08629, 1.06015, 0.80026
Dipole moment mu (Debye): 2.3731
Isotropic polarizability alpha (Bohr^3): 69.95
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1361.4482
Zero-point vibrational energy (Hartree): 0.123157
Internal energy at 0 K (Hartree): -471.23098
Internal energy at 298.15 K (Hartree): -471.221217
Enthalpy at 298.15 K (Hartree): -471.220273
Free energy at 298.15 K (Hartree): -471.26696
Heat capacity at 298.15 K (cal/mol K): 33.025
Atomization energy at 0 K (kcal/mol): -1544.45025116
Atomization energy at 298.15 K (kcal/mol): -1552.543234733
Atomization enthalpy at 298.15 K (kcal/mol): -1561.433154736
Atomization free energy at 298.15 K (kcal/mol): -1436.649225032