Molecule SMILES: CC(=NO)C(=N)NC=O
Rotational constants A, B, C (GHz): 3.64938, 0.93864, 0.75005
Dipole moment mu (Debye): 4.4572
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1429.3771
Zero-point vibrational energy (Hartree): 0.123192
Internal energy at 0 K (Hartree): -471.203838
Internal energy at 298.15 K (Hartree): -471.194441
Enthalpy at 298.15 K (Hartree): -471.193497
Free energy at 298.15 K (Hartree): -471.238663
Heat capacity at 298.15 K (cal/mol K): 33.083
Atomization energy at 0 K (kcal/mol): -1527.418401882
Atomization energy at 298.15 K (kcal/mol): -1535.741053749
Atomization enthalpy at 298.15 K (kcal/mol): -1544.630973752
Atomization free energy at 298.15 K (kcal/mol): -1418.892602859