Molecule SMILES: OC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 4.80577, 2.59933, 2.28442
Dipole moment mu (Debye): 4.8776
Isotropic polarizability alpha (Bohr^3): 50.58
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 600.5321
Zero-point vibrational energy (Hartree): 0.090613
Internal energy at 0 K (Hartree): -360.491959
Internal energy at 298.15 K (Hartree): -360.486079
Enthalpy at 298.15 K (Hartree): -360.485135
Free energy at 298.15 K (Hartree): -360.521498
Heat capacity at 298.15 K (cal/mol K): 22.168
Atomization energy at 0 K (kcal/mol): -1186.297606883
Atomization energy at 298.15 K (kcal/mol): -1193.272996927
Atomization enthalpy at 298.15 K (kcal/mol): -1199.792187928
Atomization free energy at 298.15 K (kcal/mol): -1106.696207706