Molecule SMILES: COc1cccnc1O
Rotational constants A, B, C (GHz): 2.68112, 1.57755, 0.9995
Dipole moment mu (Debye): 2.2005
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1137.0233
Zero-point vibrational energy (Hartree): 0.126047
Internal energy at 0 K (Hartree): -437.943445
Internal energy at 298.15 K (Hartree): -437.935744
Enthalpy at 298.15 K (Hartree): -437.9348
Free energy at 298.15 K (Hartree): -437.975697
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1661.5704134471
Atomization energy at 298.15 K (kcal/mol): -1670.9585755961
Atomization enthalpy at 298.15 K (kcal/mol): -1679.848495599
Atomization free energy at 298.15 K (kcal/mol): -1552.0462476051