Molecule SMILES: CN(CC=O)C(=N)C=O
Rotational constants A, B, C (GHz): 4.05204, 0.80408, 0.71699
Dipole moment mu (Debye): 2.6876
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.081
HOMO-LUMO gap (Hartree): 0.1644
Electronic spatial extent r2 (Bohr^2): 1517.1203
Zero-point vibrational energy (Hartree): 0.132775
Internal energy at 0 K (Hartree): -455.145818
Internal energy at 298.15 K (Hartree): -455.135832
Enthalpy at 298.15 K (Hartree): -455.134888
Free energy at 298.15 K (Hartree): -455.182233
Heat capacity at 298.15 K (cal/mol K): 33.628
Atomization energy at 0 K (kcal/mol): -1639.6145010461
Atomization energy at 298.15 K (kcal/mol): -1648.456730365
Atomization enthalpy at 298.15 K (kcal/mol): -1657.939646373
Atomization free energy at 298.15 K (kcal/mol): -1525.709067366