Molecule SMILES: CCc1coc(n1)OC
Rotational constants A, B, C (GHz): 6.16333, 0.86277, 0.76767
Dipole moment mu (Debye): 2.4588
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1498.418
Zero-point vibrational energy (Hartree): 0.147087
Internal energy at 0 K (Hartree): -439.118524
Internal energy at 298.15 K (Hartree): -439.109378
Enthalpy at 298.15 K (Hartree): -439.108433
Free energy at 298.15 K (Hartree): -439.15332
Heat capacity at 298.15 K (cal/mol K): 32.293
Atomization energy at 0 K (kcal/mol): -1771.0914417441
Atomization energy at 298.15 K (kcal/mol): -1781.349958876
Atomization enthalpy at 298.15 K (kcal/mol): -1791.42524338
Atomization free energy at 298.15 K (kcal/mol): -1649.792697026