Molecule SMILES: Cc1cnc(n1C)C=O
Rotational constants A, B, C (GHz): 3.39344, 1.25174, 0.92505
Dipole moment mu (Debye): 6.8194
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.1771
Electronic spatial extent r2 (Bohr^2): 1228.4109
Zero-point vibrational energy (Hartree): 0.135854
Internal energy at 0 K (Hartree): -418.060106
Internal energy at 298.15 K (Hartree): -418.051193
Enthalpy at 298.15 K (Hartree): -418.050248
Free energy at 298.15 K (Hartree): -418.094098
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1722.505302401
Atomization energy at 298.15 K (kcal/mol): -1732.021476386
Atomization enthalpy at 298.15 K (kcal/mol): -1741.503764885
Atomization free energy at 298.15 K (kcal/mol): -1607.335438086