Molecule SMILES: CC1NC(=O)NC1=O
Rotational constants A, B, C (GHz): 3.612, 1.86797, 1.30228
Dipole moment mu (Debye): 2.4849
Isotropic polarizability alpha (Bohr^3): 58.87
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 889.0851
Zero-point vibrational energy (Hartree): 0.108464
Internal energy at 0 K (Hartree): -415.955247
Internal energy at 298.15 K (Hartree): -415.947884
Enthalpy at 298.15 K (Hartree): -415.94694
Free energy at 298.15 K (Hartree): -415.987085
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1424.220154269
Atomization energy at 298.15 K (kcal/mol): -1432.042053954
Atomization enthalpy at 298.15 K (kcal/mol): -1439.746609456
Atomization free energy at 298.15 K (kcal/mol): -1329.940692073