Molecule SMILES: Cc1cc(ncc1N)O
Rotational constants A, B, C (GHz): 3.10504, 1.34733, 0.9463
Dipole moment mu (Debye): 2.5997
Isotropic polarizability alpha (Bohr^3): 80.34
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1198.5119
Zero-point vibrational energy (Hartree): 0.137726
Internal energy at 0 K (Hartree): -418.084555
Internal energy at 298.15 K (Hartree): -418.076324
Enthalpy at 298.15 K (Hartree): -418.07538
Free energy at 298.15 K (Hartree): -418.1169
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1737.8472699421
Atomization energy at 298.15 K (kcal/mol): -1747.791405065
Atomization enthalpy at 298.15 K (kcal/mol): -1757.274321073
Atomization free energy at 298.15 K (kcal/mol): -1621.643898304