Molecule SMILES: Cc1cc2n(c1O)CC2
Rotational constants A, B, C (GHz): 3.14356, 1.46228, 1.02259
Dipole moment mu (Debye): 0.6647
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.172
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1161.4063
Zero-point vibrational energy (Hartree): 0.148037
Internal energy at 0 K (Hartree): -401.950278
Internal energy at 298.15 K (Hartree): -401.941593
Enthalpy at 298.15 K (Hartree): -401.940649
Free energy at 298.15 K (Hartree): -401.983745
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1802.191415293
Atomization energy at 298.15 K (kcal/mol): -1812.739841583
Atomization enthalpy at 298.15 K (kcal/mol): -1822.815753596
Atomization free energy at 298.15 K (kcal/mol): -1680.314734786