Molecule SMILES: Cc1cnc(o1)C
Rotational constants A, B, C (GHz): 6.63363, 2.1472, 1.65556
Dipole moment mu (Debye): 1.7659
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 750.3418
Zero-point vibrational energy (Hartree): 0.11372
Internal energy at 0 K (Hartree): -324.629068
Internal energy at 298.15 K (Hartree): -324.622246
Enthalpy at 298.15 K (Hartree): -324.621302
Free energy at 298.15 K (Hartree): -324.659799
Heat capacity at 298.15 K (cal/mol K): 24.109
Atomization energy at 0 K (kcal/mol): -1408.667971213
Atomization energy at 298.15 K (kcal/mol): -1416.829980776
Atomization enthalpy at 298.15 K (kcal/mol): -1424.535163787
Atomization free energy at 298.15 K (kcal/mol): -1316.6996246641