Molecule SMILES: COc1ccnc(n1)O
Rotational constants A, B, C (GHz): 2.97875, 1.42525, 0.96989
Dipole moment mu (Debye): 3.0605
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1146.6887
Zero-point vibrational energy (Hartree): 0.114698
Internal energy at 0 K (Hartree): -454.016957
Internal energy at 298.15 K (Hartree): -454.009373
Enthalpy at 298.15 K (Hartree): -454.008429
Free energy at 298.15 K (Hartree): -454.049231
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1559.0956837111
Atomization energy at 298.15 K (kcal/mol): -1567.6680841601
Atomization enthalpy at 298.15 K (kcal/mol): -1575.965008158
Atomization free energy at 298.15 K (kcal/mol): -1455.962697034