Molecule SMILES: Cn1cc2c(c1)OCC2
Rotational constants A, B, C (GHz): 4.69652, 1.20564, 0.98074
Dipole moment mu (Debye): 1.9943
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.1826
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1203.5731
Zero-point vibrational energy (Hartree): 0.150017
Internal energy at 0 K (Hartree): -401.973702
Internal energy at 298.15 K (Hartree): -401.965798
Enthalpy at 298.15 K (Hartree): -401.964854
Free energy at 298.15 K (Hartree): -402.006298
Heat capacity at 298.15 K (cal/mol K): 29.818
Atomization energy at 0 K (kcal/mol): -1816.890186109
Atomization energy at 298.15 K (kcal/mol): -1827.9286969281
Atomization enthalpy at 298.15 K (kcal/mol): -1838.004608941
Atomization free energy at 298.15 K (kcal/mol): -1694.4669452631