Molecule SMILES: CC1=NC(CO)C(=O)N1
Rotational constants A, B, C (GHz): 2.20336, 1.44821, 0.92062
Dipole moment mu (Debye): 4.656
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1242.5666
Zero-point vibrational energy (Hartree): 0.136232
Internal energy at 0 K (Hartree): -455.201751
Internal energy at 298.15 K (Hartree): -455.192952
Enthalpy at 298.15 K (Hartree): -455.192008
Free energy at 298.15 K (Hartree): -455.235551
Heat capacity at 298.15 K (cal/mol K): 32.039
Atomization energy at 0 K (kcal/mol): -1674.7129619431
Atomization energy at 298.15 K (kcal/mol): -1684.300044445
Atomization enthalpy at 298.15 K (kcal/mol): -1693.782960453
Atomization free energy at 298.15 K (kcal/mol): -1559.166592228