Molecule SMILES: Cn1ccc2c1OCC2
Rotational constants A, B, C (GHz): 3.0333, 1.65477, 1.09465
Dipole moment mu (Debye): 0.8356
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.1683
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1094.6691
Zero-point vibrational energy (Hartree): 0.149713
Internal energy at 0 K (Hartree): -401.97201
Internal energy at 298.15 K (Hartree): -401.963815
Enthalpy at 298.15 K (Hartree): -401.962871
Free energy at 298.15 K (Hartree): -402.005534
Heat capacity at 298.15 K (cal/mol K): 30.025
Atomization energy at 0 K (kcal/mol): -1815.8284408811
Atomization energy at 298.15 K (kcal/mol): -1826.6843465811
Atomization enthalpy at 298.15 K (kcal/mol): -1836.760258594
Atomization free energy at 298.15 K (kcal/mol): -1693.987528387