Molecule SMILES: COC(=N)NC(=N)CO
Rotational constants A, B, C (GHz): 2.91684, 1.01055, 0.76206
Dipole moment mu (Debye): 1.9241
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1453.3283
Zero-point vibrational energy (Hartree): 0.147481
Internal energy at 0 K (Hartree): -472.409045
Internal energy at 298.15 K (Hartree): -472.399132
Enthalpy at 298.15 K (Hartree): -472.398188
Free energy at 298.15 K (Hartree): -472.444792
Heat capacity at 298.15 K (cal/mol K): 35.064
Atomization energy at 0 K (kcal/mol): -1655.845021331
Atomization energy at 298.15 K (kcal/mol): -1665.620984042
Atomization enthalpy at 298.15 K (kcal/mol): -1675.696896055
Atomization free energy at 298.15 K (kcal/mol): -1534.526823834