Molecule SMILES: CC1NC1C(=O)NC=O
Rotational constants A, B, C (GHz): 3.9399, 0.88892, 0.82892
Dipole moment mu (Debye): 6.6986
Isotropic polarizability alpha (Bohr^3): 73.22
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1411.5711
Zero-point vibrational energy (Hartree): 0.134942
Internal energy at 0 K (Hartree): -455.163787
Internal energy at 298.15 K (Hartree): -455.154544
Enthalpy at 298.15 K (Hartree): -455.1536
Free energy at 298.15 K (Hartree): -455.198898
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1650.8902102671
Atomization energy at 298.15 K (kcal/mol): -1660.198678773
Atomization enthalpy at 298.15 K (kcal/mol): -1669.681594781
Atomization free energy at 298.15 K (kcal/mol): -1536.166504851