Molecule SMILES: CNC(=O)N(C)C=O
Rotational constants A, B, C (GHz): 4.74554, 1.26568, 1.01204
Dipole moment mu (Debye): 4.9934
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1120.3071
Zero-point vibrational energy (Hartree): 0.129712
Internal energy at 0 K (Hartree): -417.121678
Internal energy at 298.15 K (Hartree): -417.112508
Enthalpy at 298.15 K (Hartree): -417.111564
Free energy at 298.15 K (Hartree): -417.156343
Heat capacity at 298.15 K (cal/mol K): 30.886
Atomization energy at 0 K (kcal/mol): -1528.314484734
Atomization energy at 298.15 K (kcal/mol): -1536.779581144
Atomization enthalpy at 298.15 K (kcal/mol): -1545.670128656
Atomization free energy at 298.15 K (kcal/mol): -1422.438028709