Molecule SMILES: CCc1cc(n[nH]1)OC
Rotational constants A, B, C (GHz): 5.31622, 0.84228, 0.78068
Dipole moment mu (Debye): 2.1512
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1522.2851
Zero-point vibrational energy (Hartree): 0.159838
Internal energy at 0 K (Hartree): -419.231219
Internal energy at 298.15 K (Hartree): -419.221832
Enthalpy at 298.15 K (Hartree): -419.220888
Free energy at 298.15 K (Hartree): -419.266199
Heat capacity at 298.15 K (cal/mol K): 33.583
Atomization energy at 0 K (kcal/mol): -1829.5376300041
Atomization energy at 298.15 K (kcal/mol): -1840.5334702111
Atomization enthalpy at 298.15 K (kcal/mol): -1851.202378229
Atomization free energy at 298.15 K (kcal/mol): -1701.616782809