Molecule SMILES: CCNC(=O)N(C)C=O
Rotational constants A, B, C (GHz): 3.86878, 0.8538, 0.75358
Dipole moment mu (Debye): 4.9478
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1534.986
Zero-point vibrational energy (Hartree): 0.158254
Internal energy at 0 K (Hartree): -456.413184
Internal energy at 298.15 K (Hartree): -456.402907
Enthalpy at 298.15 K (Hartree): -456.401963
Free energy at 298.15 K (Hartree): -456.449391
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1807.046452426
Atomization energy at 298.15 K (kcal/mol): -1817.483182114
Atomization enthalpy at 298.15 K (kcal/mol): -1828.152090132
Atomization free energy at 298.15 K (kcal/mol): -1679.639535102