Molecule SMILES: Cc1nc(no1)NC=O
Rotational constants A, B, C (GHz): 5.96595, 0.95761, 0.82942
Dipole moment mu (Debye): 4.7836
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1311.0458
Zero-point vibrational energy (Hartree): 0.100858
Internal energy at 0 K (Hartree): -470.039007
Internal energy at 298.15 K (Hartree): -470.030786
Enthalpy at 298.15 K (Hartree): -470.029842
Free energy at 298.15 K (Hartree): -470.073016
Heat capacity at 298.15 K (cal/mol K): 28.263
Atomization energy at 0 K (kcal/mol): -1424.3280858171
Atomization energy at 298.15 K (kcal/mol): -1431.61158278
Atomization enthalpy at 298.15 K (kcal/mol): -1439.315510773
Atomization free energy at 298.15 K (kcal/mol): -1328.661201222