Molecule SMILES: C(C=O)N=C(C=O)N
Rotational constants A, B, C (GHz): 7.93192, 0.82506, 0.75101
Dipole moment mu (Debye): 2.4011
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1813
Electronic spatial extent r2 (Bohr^2): 1380.1263
Zero-point vibrational energy (Hartree): 0.10388
Internal energy at 0 K (Hartree): -415.877723
Internal energy at 298.15 K (Hartree): -415.868792
Enthalpy at 298.15 K (Hartree): -415.867848
Free energy at 298.15 K (Hartree): -415.913429
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1375.573146553
Atomization energy at 298.15 K (kcal/mol): -1382.411112126
Atomization enthalpy at 298.15 K (kcal/mol): -1390.115667628
Atomization free energy at 298.15 K (kcal/mol): -1283.720889169