Molecule SMILES: COc1cc(n[nH]1)CO
Rotational constants A, B, C (GHz): 5.09028, 0.87476, 0.7673
Dipole moment mu (Debye): 2.2931
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1458.6237
Zero-point vibrational energy (Hartree): 0.136017
Internal energy at 0 K (Hartree): -455.140989
Internal energy at 298.15 K (Hartree): -455.131808
Enthalpy at 298.15 K (Hartree): -455.130864
Free energy at 298.15 K (Hartree): -455.175783
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1636.5842600851
Atomization energy at 298.15 K (kcal/mol): -1645.9316341491
Atomization enthalpy at 298.15 K (kcal/mol): -1655.414550157
Atomization free energy at 298.15 K (kcal/mol): -1521.6616343161