Molecule SMILES: C(CO)N=CNC(=O)N
Rotational constants A, B, C (GHz): 4.35512, 0.60238, 0.59506
Dipole moment mu (Debye): 4.4184
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1896.3165
Zero-point vibrational energy (Hartree): 0.147158
Internal energy at 0 K (Hartree): -472.444016
Internal energy at 298.15 K (Hartree): -472.43394
Enthalpy at 298.15 K (Hartree): -472.432996
Free energy at 298.15 K (Hartree): -472.480414
Heat capacity at 298.15 K (cal/mol K): 35.602
Atomization energy at 0 K (kcal/mol): -1677.78963857
Atomization energy at 298.15 K (kcal/mol): -1687.463317314
Atomization enthalpy at 298.15 K (kcal/mol): -1697.539229327
Atomization free energy at 298.15 K (kcal/mol): -1556.879949432