Molecule SMILES: CNc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.33778, 1.35462, 1.08971
Dipole moment mu (Debye): 3.2323
Isotropic polarizability alpha (Bohr^3): 64.3
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1039.5
Zero-point vibrational energy (Hartree): 0.120444
Internal energy at 0 K (Hartree): -395.993474
Internal energy at 298.15 K (Hartree): -395.985652
Enthalpy at 298.15 K (Hartree): -395.984708
Free energy at 298.15 K (Hartree): -396.025505
Heat capacity at 298.15 K (cal/mol K): 28.744
Atomization energy at 0 K (kcal/mol): -1435.937002317
Atomization energy at 298.15 K (kcal/mol): -1444.3594281151
Atomization enthalpy at 298.15 K (kcal/mol): -1452.656979622
Atomization free energy at 298.15 K (kcal/mol): -1335.041085225