Molecule SMILES: Cc1ncc(nn1)O
Rotational constants A, B, C (GHz): 5.94337, 1.6119, 1.27802
Dipole moment mu (Debye): 1.1486
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 894.113
Zero-point vibrational energy (Hartree): 0.096249
Internal energy at 0 K (Hartree): -394.807198
Internal energy at 298.15 K (Hartree): -394.800424
Enthalpy at 298.15 K (Hartree): -394.79948
Free energy at 298.15 K (Hartree): -394.838331
Heat capacity at 298.15 K (cal/mol K): 24.826
Atomization energy at 0 K (kcal/mol): -1319.3897557471
Atomization energy at 298.15 K (kcal/mol): -1326.6927054891
Atomization enthalpy at 298.15 K (kcal/mol): -1333.804264986
Atomization free energy at 298.15 K (kcal/mol): -1231.301297345