Molecule SMILES: CCc1cnc(o1)OC
Rotational constants A, B, C (GHz): 4.56378, 0.93699, 0.81974
Dipole moment mu (Debye): 0.3447
Isotropic polarizability alpha (Bohr^3): 76.23
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1438.6612
Zero-point vibrational energy (Hartree): 0.147631
Internal energy at 0 K (Hartree): -439.124175
Internal energy at 298.15 K (Hartree): -439.115138
Enthalpy at 298.15 K (Hartree): -439.114194
Free energy at 298.15 K (Hartree): -439.158606
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1774.637495103
Atomization energy at 298.15 K (kcal/mol): -1784.9644107161
Atomization enthalpy at 298.15 K (kcal/mol): -1795.040322729
Atomization free energy at 298.15 K (kcal/mol): -1653.1097096001