Molecule SMILES: NC(=O)C12CC1C(=N)O2
Rotational constants A, B, C (GHz): 3.47487, 1.29261, 1.06058
Dipole moment mu (Debye): 2.1706
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1100.1414
Zero-point vibrational energy (Hartree): 0.112361
Internal energy at 0 K (Hartree): -453.951402
Internal energy at 298.15 K (Hartree): -453.943318
Enthalpy at 298.15 K (Hartree): -453.942374
Free energy at 298.15 K (Hartree): -453.984283
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1517.959331216
Atomization energy at 298.15 K (kcal/mol): -1526.2179771651
Atomization enthalpy at 298.15 K (kcal/mol): -1534.514901163
Atomization free energy at 298.15 K (kcal/mol): -1415.207242502