Molecule SMILES: Cc1cnc([nH]c1=O)C
Rotational constants A, B, C (GHz): 3.18419, 1.36901, 0.96885
Dipole moment mu (Debye): 2.4051
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1198.8372
Zero-point vibrational energy (Hartree): 0.13698
Internal energy at 0 K (Hartree): -418.101025
Internal energy at 298.15 K (Hartree): -418.092502
Enthalpy at 298.15 K (Hartree): -418.091558
Free energy at 298.15 K (Hartree): -418.134317
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1748.182343172
Atomization energy at 298.15 K (kcal/mol): -1757.9432456671
Atomization enthalpy at 298.15 K (kcal/mol): -1767.426161675
Atomization free energy at 298.15 K (kcal/mol): -1632.5732225571