Molecule SMILES: COc1cc2n(c1)CC2
Rotational constants A, B, C (GHz): 5.32892, 1.04929, 0.89633
Dipole moment mu (Debye): 2.1917
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1296.7943
Zero-point vibrational energy (Hartree): 0.148932
Internal energy at 0 K (Hartree): -401.935095
Internal energy at 298.15 K (Hartree): -401.927028
Enthalpy at 298.15 K (Hartree): -401.926084
Free energy at 298.15 K (Hartree): -401.967936
Heat capacity at 298.15 K (cal/mol K): 30.289
Atomization energy at 0 K (kcal/mol): -1792.663946146
Atomization energy at 298.15 K (kcal/mol): -1803.600172998
Atomization enthalpy at 298.15 K (kcal/mol): -1813.676085011
Atomization free energy at 298.15 K (kcal/mol): -1670.3944450051