Molecule SMILES: COc1cnc(cn1)O
Rotational constants A, B, C (GHz): 5.17916, 1.0591, 0.88418
Dipole moment mu (Debye): 0.5599
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1244.9853
Zero-point vibrational energy (Hartree): 0.11384
Internal energy at 0 K (Hartree): -453.999454
Internal energy at 298.15 K (Hartree): -453.991729
Enthalpy at 298.15 K (Hartree): -453.990785
Free energy at 298.15 K (Hartree): -454.03188
Heat capacity at 298.15 K (cal/mol K): 28.665
Atomization energy at 0 K (kcal/mol): -1548.1123936841
Atomization energy at 298.15 K (kcal/mol): -1556.596315364
Atomization enthalpy at 298.15 K (kcal/mol): -1564.893239362
Atomization free energy at 298.15 K (kcal/mol): -1445.074788375