Molecule SMILES: CCN(C=O)C(=N)CO
Rotational constants A, B, C (GHz): 2.16678, 1.27722, 0.86157
Dipole moment mu (Debye): 2.063
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1351.825
Zero-point vibrational energy (Hartree): 0.158677
Internal energy at 0 K (Hartree): -456.371462
Internal energy at 298.15 K (Hartree): -456.361615
Enthalpy at 298.15 K (Hartree): -456.360671
Free energy at 298.15 K (Hartree): -456.406594
Heat capacity at 298.15 K (cal/mol K): 35.381
Atomization energy at 0 K (kcal/mol): -1780.8655219281
Atomization energy at 298.15 K (kcal/mol): -1791.572080486
Atomization enthalpy at 298.15 K (kcal/mol): -1802.240988504
Atomization free energy at 298.15 K (kcal/mol): -1652.784032429