Molecule SMILES: C1CN(C1=O)C(=O)N
Rotational constants A, B, C (GHz): 3.49178, 1.93599, 1.26549
Dipole moment mu (Debye): 1.6357
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 897.059
Zero-point vibrational energy (Hartree): 0.107847
Internal energy at 0 K (Hartree): -415.930716
Internal energy at 298.15 K (Hartree): -415.922996
Enthalpy at 298.15 K (Hartree): -415.922051
Free energy at 298.15 K (Hartree): -415.963409
Heat capacity at 298.15 K (cal/mol K): 27.173
Atomization energy at 0 K (kcal/mol): -1408.82673099
Atomization energy at 298.15 K (kcal/mol): -1416.424609962
Atomization enthalpy at 298.15 K (kcal/mol): -1424.128537955
Atomization free energy at 298.15 K (kcal/mol): -1315.083788989