Molecule SMILES: Cn1cc2c(n1)OCC2
Rotational constants A, B, C (GHz): 4.75918, 1.25041, 1.01108
Dipole moment mu (Debye): 3.3036
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1161.0037
Zero-point vibrational energy (Hartree): 0.138717
Internal energy at 0 K (Hartree): -418.021847
Internal energy at 298.15 K (Hartree): -418.014086
Enthalpy at 298.15 K (Hartree): -418.013142
Free energy at 298.15 K (Hartree): -418.05477
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1698.49743557
Atomization energy at 298.15 K (kcal/mol): -1708.7364999231
Atomization enthalpy at 298.15 K (kcal/mol): -1718.219415931
Atomization free energy at 298.15 K (kcal/mol): -1582.6567641341