Molecule SMILES: Cc1cnc(o1)CO
Rotational constants A, B, C (GHz): 6.55608, 1.27827, 1.08413
Dipole moment mu (Debye): 3.3044
Isotropic polarizability alpha (Bohr^3): 64.21
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1058.0773
Zero-point vibrational energy (Hartree): 0.11875
Internal energy at 0 K (Hartree): -399.836626
Internal energy at 298.15 K (Hartree): -399.828703
Enthalpy at 298.15 K (Hartree): -399.827758
Free energy at 298.15 K (Hartree): -399.869488
Heat capacity at 298.15 K (cal/mol K): 27.587
Atomization energy at 0 K (kcal/mol): -1498.3885805241
Atomization energy at 298.15 K (kcal/mol): -1506.7482554221
Atomization enthalpy at 298.15 K (kcal/mol): -1515.04517942
Atomization free energy at 298.15 K (kcal/mol): -1398.374313577