Molecule SMILES: COc1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.37586, 1.16251, 0.87352
Dipole moment mu (Debye): 0.7536
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.177
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1276.2106
Zero-point vibrational energy (Hartree): 0.124855
Internal energy at 0 K (Hartree): -471.230388
Internal energy at 298.15 K (Hartree): -471.221195
Enthalpy at 298.15 K (Hartree): -471.220251
Free energy at 298.15 K (Hartree): -471.264257
Heat capacity at 298.15 K (cal/mol K): 33.083
Atomization energy at 0 K (kcal/mol): -1544.0787658321
Atomization energy at 298.15 K (kcal/mol): -1552.529429535
Atomization enthalpy at 298.15 K (kcal/mol): -1561.419349538
Atomization free energy at 298.15 K (kcal/mol): -1434.953068205