Molecule SMILES: COc1c([nH]cn1)O
Rotational constants A, B, C (GHz): 3.51517, 1.92948, 1.25555
Dipole moment mu (Debye): 1.4819
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 910.9478
Zero-point vibrational energy (Hartree): 0.107507
Internal energy at 0 K (Hartree): -415.876406
Internal energy at 298.15 K (Hartree): -415.86849
Enthalpy at 298.15 K (Hartree): -415.867545
Free energy at 298.15 K (Hartree): -415.909689
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1374.7467172
Atomization energy at 298.15 K (kcal/mol): -1382.221604408
Atomization enthalpy at 298.15 K (kcal/mol): -1389.925532401
Atomization free energy at 298.15 K (kcal/mol): -1281.374005509