Molecule SMILES: Cc1ncc(o1)NC=O
Rotational constants A, B, C (GHz): 3.80222, 1.06206, 0.94432
Dipole moment mu (Debye): 3.4413
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1246.0748
Zero-point vibrational energy (Hartree): 0.112578
Internal energy at 0 K (Hartree): -454.005156
Internal energy at 298.15 K (Hartree): -453.996679
Enthalpy at 298.15 K (Hartree): -453.995735
Free energy at 298.15 K (Hartree): -454.040098
Heat capacity at 298.15 K (cal/mol K): 29.299
Atomization energy at 0 K (kcal/mol): -1551.690450002
Atomization energy at 298.15 K (kcal/mol): -1559.702484914
Atomization enthalpy at 298.15 K (kcal/mol): -1567.9994089121
Atomization free energy at 298.15 K (kcal/mol): -1450.231657337