Molecule SMILES: CNc1cc(n(n1)C)O
Rotational constants A, B, C (GHz): 3.59185, 1.09428, 0.85509
Dipole moment mu (Debye): 2.2117
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.1818
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1346.7874
Zero-point vibrational energy (Hartree): 0.147746
Internal energy at 0 K (Hartree): -435.279405
Internal energy at 298.15 K (Hartree): -435.269677
Enthalpy at 298.15 K (Hartree): -435.268733
Free energy at 298.15 K (Hartree): -435.314814
Heat capacity at 298.15 K (cal/mol K): 34.189
Atomization energy at 0 K (kcal/mol): -1711.170607334
Atomization energy at 298.15 K (kcal/mol): -1721.063286719
Atomization enthalpy at 298.15 K (kcal/mol): -1731.139198732
Atomization free energy at 298.15 K (kcal/mol): -1589.896335467