Molecule SMILES: Cn1ccc(n1)COC
Rotational constants A, B, C (GHz): 5.67442, 0.79632, 0.72245
Dipole moment mu (Debye): 1.5807
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1600.1855
Zero-point vibrational energy (Hartree): 0.159244
Internal energy at 0 K (Hartree): -419.216535
Internal energy at 298.15 K (Hartree): -419.207002
Enthalpy at 298.15 K (Hartree): -419.206058
Free energy at 298.15 K (Hartree): -419.252854
Heat capacity at 298.15 K (cal/mol K): 32.741
Atomization energy at 0 K (kcal/mol): -1820.323287848
Atomization energy at 298.15 K (kcal/mol): -1831.227511741
Atomization enthalpy at 298.15 K (kcal/mol): -1841.896419759
Atomization free energy at 298.15 K (kcal/mol): -1693.242675204