Molecule SMILES: CNc1cc(cnc1)O
Rotational constants A, B, C (GHz): 3.73006, 1.11312, 0.86362
Dipole moment mu (Debye): 2.2129
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1302.933
Zero-point vibrational energy (Hartree): 0.137648
Internal energy at 0 K (Hartree): -418.060396
Internal energy at 298.15 K (Hartree): -418.052096
Enthalpy at 298.15 K (Hartree): -418.051151
Free energy at 298.15 K (Hartree): -418.093132
Heat capacity at 298.15 K (cal/mol K): 31.547
Atomization energy at 0 K (kcal/mol): -1722.687280011
Atomization energy at 298.15 K (kcal/mol): -1732.588117013
Atomization enthalpy at 298.15 K (kcal/mol): -1742.070405512
Atomization free energy at 298.15 K (kcal/mol): -1606.729264392