Molecule SMILES: COc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.51625, 1.38477, 1.11476
Dipole moment mu (Debye): 2.3729
Isotropic polarizability alpha (Bohr^3): 59.87
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1002.8103
Zero-point vibrational energy (Hartree): 0.108029
Internal energy at 0 K (Hartree): -415.869018
Internal energy at 298.15 K (Hartree): -415.861433
Enthalpy at 298.15 K (Hartree): -415.860489
Free energy at 298.15 K (Hartree): -415.900927
Heat capacity at 298.15 K (cal/mol K): 27.443
Atomization energy at 0 K (kcal/mol): -1370.110680708
Atomization energy at 298.15 K (kcal/mol): -1377.793273395
Atomization enthalpy at 298.15 K (kcal/mol): -1385.497828897
Atomization free energy at 298.15 K (kcal/mol): -1275.8757716511