Molecule SMILES: Cc1cncc(c1O)N
Rotational constants A, B, C (GHz): 2.33082, 1.81859, 1.02914
Dipole moment mu (Debye): 3.2938
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1120.5565
Zero-point vibrational energy (Hartree): 0.137456
Internal energy at 0 K (Hartree): -418.075001
Internal energy at 298.15 K (Hartree): -418.066579
Enthalpy at 298.15 K (Hartree): -418.065634
Free energy at 298.15 K (Hartree): -418.107457
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1731.852048956
Atomization energy at 298.15 K (kcal/mol): -1741.67632986
Atomization enthalpy at 298.15 K (kcal/mol): -1751.158618359
Atomization free energy at 298.15 K (kcal/mol): -1615.718330817