Molecule SMILES: Cc1cnc(cc1O)N
Rotational constants A, B, C (GHz): 3.14974, 1.34632, 0.94949
Dipole moment mu (Debye): 1.6472
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1201.2478
Zero-point vibrational energy (Hartree): 0.137559
Internal energy at 0 K (Hartree): -418.085825
Internal energy at 298.15 K (Hartree): -418.077498
Enthalpy at 298.15 K (Hartree): -418.076554
Free energy at 298.15 K (Hartree): -418.118221
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1738.644206372
Atomization energy at 298.15 K (kcal/mol): -1748.528100631
Atomization enthalpy at 298.15 K (kcal/mol): -1758.011016639
Atomization free energy at 298.15 K (kcal/mol): -1622.472837693