Molecule SMILES: Cn1cc2c(n1)CCO2
Rotational constants A, B, C (GHz): 4.75222, 1.24348, 1.00699
Dipole moment mu (Debye): 0.6243
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1163.382
Zero-point vibrational energy (Hartree): 0.13849
Internal energy at 0 K (Hartree): -418.016181
Internal energy at 298.15 K (Hartree): -418.00844
Enthalpy at 298.15 K (Hartree): -418.007495
Free energy at 298.15 K (Hartree): -418.048885
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1694.9419695761
Atomization energy at 298.15 K (kcal/mol): -1705.193584109
Atomization enthalpy at 298.15 K (kcal/mol): -1714.675872608
Atomization free energy at 298.15 K (kcal/mol): -1578.963873669