Molecule SMILES: COc1c(c([nH]n1)N)O
Rotational constants A, B, C (GHz): 3.30625, 1.25521, 0.91794
Dipole moment mu (Debye): 0.776
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1223.0356
Zero-point vibrational energy (Hartree): 0.124251
Internal energy at 0 K (Hartree): -471.201682
Internal energy at 298.15 K (Hartree): -471.19205
Enthalpy at 298.15 K (Hartree): -471.191105
Free energy at 298.15 K (Hartree): -471.236185
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1526.065492478
Atomization energy at 298.15 K (kcal/mol): -1534.24067973
Atomization enthalpy at 298.15 K (kcal/mol): -1543.129972224
Atomization free energy at 298.15 K (kcal/mol): -1417.337635557