Molecule SMILES: CN(C=O)C(=O)N
Rotational constants A, B, C (GHz): 4.92384, 2.10431, 1.4899
Dipole moment mu (Debye): 4.7493
Isotropic polarizability alpha (Bohr^3): 52.29
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 763.4856
Zero-point vibrational energy (Hartree): 0.101719
Internal energy at 0 K (Hartree): -377.837977
Internal energy at 298.15 K (Hartree): -377.830535
Enthalpy at 298.15 K (Hartree): -377.829591
Free energy at 298.15 K (Hartree): -377.869484
Heat capacity at 298.15 K (cal/mol K): 26.026
Atomization energy at 0 K (kcal/mol): -1254.4802247871
Atomization energy at 298.15 K (kcal/mol): -1261.363371008
Atomization enthalpy at 298.15 K (kcal/mol): -1268.475558014
Atomization free energy at 298.15 K (kcal/mol): -1169.120175517