Molecule SMILES: COc1cnc([nH]1)O
Rotational constants A, B, C (GHz): 5.71981, 1.33964, 1.15699
Dipole moment mu (Debye): 2.4017
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 997.5556
Zero-point vibrational energy (Hartree): 0.107776
Internal energy at 0 K (Hartree): -415.882058
Internal energy at 298.15 K (Hartree): -415.874432
Enthalpy at 298.15 K (Hartree): -415.873488
Free energy at 298.15 K (Hartree): -415.914574
Heat capacity at 298.15 K (cal/mol K): 27.267
Atomization energy at 0 K (kcal/mol): -1378.293398068
Atomization energy at 298.15 K (kcal/mol): -1385.950262886
Atomization enthalpy at 298.15 K (kcal/mol): -1393.654818388
Atomization free energy at 298.15 K (kcal/mol): -1284.4393869741