Molecule SMILES: Cc1cnoc1C(=O)N
Rotational constants A, B, C (GHz): 2.62824, 1.58425, 0.99453
Dipole moment mu (Debye): 0.3752
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1119.1637
Zero-point vibrational energy (Hartree): 0.11255
Internal energy at 0 K (Hartree): -453.983686
Internal energy at 298.15 K (Hartree): -453.975104
Enthalpy at 298.15 K (Hartree): -453.97416
Free energy at 298.15 K (Hartree): -454.017453
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1538.217831772
Atomization energy at 298.15 K (kcal/mol): -1546.1639782391
Atomization enthalpy at 298.15 K (kcal/mol): -1554.460902237
Atomization free energy at 298.15 K (kcal/mol): -1436.021716032