Molecule SMILES: C(CNC=O)NC=O
Rotational constants A, B, C (GHz): 5.80657, 0.91366, 0.8251
Dipole moment mu (Debye): 0.0005
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1315.175
Zero-point vibrational energy (Hartree): 0.130573
Internal energy at 0 K (Hartree): -417.108868
Internal energy at 298.15 K (Hartree): -417.099896
Enthalpy at 298.15 K (Hartree): -417.098951
Free energy at 298.15 K (Hartree): -417.144032
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1520.276094444
Atomization energy at 298.15 K (kcal/mol): -1528.865437636
Atomization enthalpy at 298.15 K (kcal/mol): -1537.755357639
Atomization free energy at 298.15 K (kcal/mol): -1414.71276541