Molecule SMILES: C1c2c(oc(=O)[nH]2)CN1
Rotational constants A, B, C (GHz): 4.75216, 1.24651, 1.00528
Dipole moment mu (Debye): 4.2647
Isotropic polarizability alpha (Bohr^3): 67.4
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1106.7536
Zero-point vibrational energy (Hartree): 0.116061
Internal energy at 0 K (Hartree): -453.979887
Internal energy at 298.15 K (Hartree): -453.972737
Enthalpy at 298.15 K (Hartree): -453.971793
Free energy at 298.15 K (Hartree): -454.01164
Heat capacity at 298.15 K (cal/mol K): 26.95
Atomization energy at 0 K (kcal/mol): -1535.8339250811
Atomization energy at 298.15 K (kcal/mol): -1544.6786644361
Atomization enthalpy at 298.15 K (kcal/mol): -1552.975588434
Atomization free energy at 298.15 K (kcal/mol): -1432.374006215