Molecule SMILES: C(C=O)N=C(N)NC=O
Rotational constants A, B, C (GHz): 7.1341, 0.61965, 0.57265
Dipole moment mu (Debye): 2.6106
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1795.7326
Zero-point vibrational energy (Hartree): 0.122355
Internal energy at 0 K (Hartree): -471.248754
Internal energy at 298.15 K (Hartree): -471.239032
Enthalpy at 298.15 K (Hartree): -471.238088
Free energy at 298.15 K (Hartree): -471.285208
Heat capacity at 298.15 K (cal/mol K): 33.161
Atomization energy at 0 K (kcal/mol): -1555.603596126
Atomization energy at 298.15 K (kcal/mol): -1563.722307568
Atomization enthalpy at 298.15 K (kcal/mol): -1572.612227571
Atomization free energy at 298.15 K (kcal/mol): -1448.100009264