Molecule SMILES: Cc1cnc([nH]1)C(=O)N
Rotational constants A, B, C (GHz): 4.19206, 1.09368, 0.8721
Dipole moment mu (Debye): 1.7616
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1282.5846
Zero-point vibrational energy (Hartree): 0.125951
Internal energy at 0 K (Hartree): -434.161071
Internal energy at 298.15 K (Hartree): -434.152431
Enthalpy at 298.15 K (Hartree): -434.151486
Free energy at 298.15 K (Hartree): -434.194596
Heat capacity at 298.15 K (cal/mol K): 31.259
Atomization energy at 0 K (kcal/mol): -1637.257577242
Atomization energy at 298.15 K (kcal/mol): -1646.055880931
Atomization enthalpy at 298.15 K (kcal/mol): -1654.945173425
Atomization free energy at 298.15 K (kcal/mol): -1528.172040191