Molecule SMILES: CCc1ncc(o1)OC
Rotational constants A, B, C (GHz): 3.25609, 1.0737, 0.87088
Dipole moment mu (Debye): 2.6203
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1367.5083
Zero-point vibrational energy (Hartree): 0.14706
Internal energy at 0 K (Hartree): -439.115937
Internal energy at 298.15 K (Hartree): -439.106731
Enthalpy at 298.15 K (Hartree): -439.105787
Free energy at 298.15 K (Hartree): -439.151291
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1769.468075961
Atomization energy at 298.15 K (kcal/mol): -1779.6889425531
Atomization enthalpy at 298.15 K (kcal/mol): -1789.764854566
Atomization free energy at 298.15 K (kcal/mol): -1648.5194812651