Molecule SMILES: c1cnc(nc1)O
Rotational constants A, B, C (GHz): 6.04127, 2.91204, 1.96491
Dipole moment mu (Debye): 2.4022
Isotropic polarizability alpha (Bohr^3): 53.76
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 595.6777
Zero-point vibrational energy (Hartree): 0.081975
Internal energy at 0 K (Hartree): -339.501361
Internal energy at 298.15 K (Hartree): -339.496327
Enthalpy at 298.15 K (Hartree): -339.495383
Free energy at 298.15 K (Hartree): -339.530088
Heat capacity at 298.15 K (cal/mol K): 19.027
Atomization energy at 0 K (kcal/mol): -1180.26912792
Atomization energy at 298.15 K (kcal/mol): -1186.886837834
Atomization enthalpy at 298.15 K (kcal/mol): -1192.81303283
Atomization free energy at 298.15 K (kcal/mol): -1106.791589074