Molecule SMILES: CNc1cc(cn1C)O
Rotational constants A, B, C (GHz): 2.87981, 1.20008, 0.90184
Dipole moment mu (Debye): 2.1223
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.1746
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1308.3405
Zero-point vibrational energy (Hartree): 0.159127
Internal energy at 0 K (Hartree): -419.222781
Internal energy at 298.15 K (Hartree): -419.212992
Enthalpy at 298.15 K (Hartree): -419.212048
Free energy at 298.15 K (Hartree): -419.257713
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1824.242709062
Atomization energy at 298.15 K (kcal/mol): -1834.986290651
Atomization enthalpy at 298.15 K (kcal/mol): -1845.655198669
Atomization free energy at 298.15 K (kcal/mol): -1696.291741435