Molecule SMILES: Cc1cnc(nc1C)O
Rotational constants A, B, C (GHz): 3.07512, 1.40296, 0.97502
Dipole moment mu (Debye): 2.6691
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1183.6637
Zero-point vibrational energy (Hartree): 0.13698
Internal energy at 0 K (Hartree): -418.093104
Internal energy at 298.15 K (Hartree): -418.08482
Enthalpy at 298.15 K (Hartree): -418.083876
Free energy at 298.15 K (Hartree): -418.125866
Heat capacity at 298.15 K (cal/mol K): 31.047
Atomization energy at 0 K (kcal/mol): -1743.211844383
Atomization energy at 298.15 K (kcal/mol): -1753.122721529
Atomization enthalpy at 298.15 K (kcal/mol): -1762.605637537
Atomization free energy at 298.15 K (kcal/mol): -1627.270143998