Molecule SMILES: CNc1cc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.35427, 1.1222, 0.86374
Dipole moment mu (Debye): 1.1573
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.161
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1317.9524
Zero-point vibrational energy (Hartree): 0.135876
Internal energy at 0 K (Hartree): -455.151371
Internal energy at 298.15 K (Hartree): -455.142002
Enthalpy at 298.15 K (Hartree): -455.141058
Free energy at 298.15 K (Hartree): -455.185603
Heat capacity at 298.15 K (cal/mol K): 34.207
Atomization energy at 0 K (kcal/mol): -1643.099058523
Atomization energy at 298.15 K (kcal/mol): -1652.328460895
Atomization enthalpy at 298.15 K (kcal/mol): -1661.811376903
Atomization free energy at 298.15 K (kcal/mol): -1527.823772696