Molecule SMILES: Cc1nc(on1)C(=O)N
Rotational constants A, B, C (GHz): 4.37247, 1.10991, 0.89011
Dipole moment mu (Debye): 4.555
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1233.0349
Zero-point vibrational energy (Hartree): 0.100905
Internal energy at 0 K (Hartree): -470.047571
Internal energy at 298.15 K (Hartree): -470.039242
Enthalpy at 298.15 K (Hartree): -470.038298
Free energy at 298.15 K (Hartree): -470.081041
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1429.702072893
Atomization energy at 298.15 K (kcal/mol): -1436.9177988841
Atomization enthalpy at 298.15 K (kcal/mol): -1444.621726877
Atomization free energy at 298.15 K (kcal/mol): -1333.696960947