Molecule SMILES: COC(=N)NC(=N)C=O
Rotational constants A, B, C (GHz): 2.81926, 1.13464, 0.8458
Dipole moment mu (Debye): 1.981
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1318.1719
Zero-point vibrational energy (Hartree): 0.123347
Internal energy at 0 K (Hartree): -471.21707
Internal energy at 298.15 K (Hartree): -471.20764
Enthalpy at 298.15 K (Hartree): -471.206696
Free energy at 298.15 K (Hartree): -471.252433
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1535.72160097
Atomization energy at 298.15 K (kcal/mol): -1544.02354504
Atomization enthalpy at 298.15 K (kcal/mol): -1552.913465043
Atomization free energy at 298.15 K (kcal/mol): -1427.533401789