Molecule SMILES: c1cc(ncc1N)O
Rotational constants A, B, C (GHz): 5.76514, 1.53527, 1.21404
Dipole moment mu (Debye): 2.4664
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 928.7366
Zero-point vibrational energy (Hartree): 0.109958
Internal energy at 0 K (Hartree): -378.789702
Internal energy at 298.15 K (Hartree): -378.782992
Enthalpy at 298.15 K (Hartree): -378.782048
Free energy at 298.15 K (Hartree): -378.820241
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1457.015029627
Atomization energy at 298.15 K (kcal/mol): -1465.247320198
Atomization enthalpy at 298.15 K (kcal/mol): -1472.9518757
Atomization free energy at 298.15 K (kcal/mol): -1362.176456912