Molecule SMILES: NC(=O)C1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.06695, 1.31725, 1.21046
Dipole moment mu (Debye): 3.3267
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1048.8959
Zero-point vibrational energy (Hartree): 0.112895
Internal energy at 0 K (Hartree): -453.941691
Internal energy at 298.15 K (Hartree): -453.933887
Enthalpy at 298.15 K (Hartree): -453.932943
Free energy at 298.15 K (Hartree): -453.974573
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1511.865591317
Atomization energy at 298.15 K (kcal/mol): -1520.2999397861
Atomization enthalpy at 298.15 K (kcal/mol): -1528.596863784
Atomization free energy at 298.15 K (kcal/mol): -1409.1141301121