Molecule SMILES: CNc1cc(c[nH]1)O
Rotational constants A, B, C (GHz): 5.56995, 1.24757, 1.09273
Dipole moment mu (Debye): 2.0495
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.1752
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1078.1031
Zero-point vibrational energy (Hartree): 0.131249
Internal energy at 0 K (Hartree): -379.936893
Internal energy at 298.15 K (Hartree): -379.9286
Enthalpy at 298.15 K (Hartree): -379.927656
Free energy at 298.15 K (Hartree): -379.969975
Heat capacity at 298.15 K (cal/mol K): 30.202
Atomization energy at 0 K (kcal/mol): -1549.036086932
Atomization energy at 298.15 K (kcal/mol): -1558.0521362441
Atomization enthalpy at 298.15 K (kcal/mol): -1566.942683756
Atomization free energy at 298.15 K (kcal/mol): -1442.422307832