Molecule SMILES: NC(=O)C1C2OC=NC12
Rotational constants A, B, C (GHz): 3.37385, 1.46198, 1.32719
Dipole moment mu (Debye): 3.8001
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 973.0891
Zero-point vibrational energy (Hartree): 0.114161
Internal energy at 0 K (Hartree): -453.964129
Internal energy at 298.15 K (Hartree): -453.956686
Enthalpy at 298.15 K (Hartree): -453.955742
Free energy at 298.15 K (Hartree): -453.996416
Heat capacity at 298.15 K (cal/mol K): 28.163
Atomization energy at 0 K (kcal/mol): -1525.9456382591
Atomization energy at 298.15 K (kcal/mol): -1534.606517477
Atomization enthalpy at 298.15 K (kcal/mol): -1542.903441475
Atomization free energy at 298.15 K (kcal/mol): -1422.820809199