Molecule SMILES: Cc1c(n[nH]c1OC)C
Rotational constants A, B, C (GHz): 2.93935, 1.27547, 0.95074
Dipole moment mu (Debye): 2.4253
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1271.1182
Zero-point vibrational energy (Hartree): 0.15841
Internal energy at 0 K (Hartree): -419.229122
Internal energy at 298.15 K (Hartree): -419.219183
Enthalpy at 298.15 K (Hartree): -419.218239
Free energy at 298.15 K (Hartree): -419.264586
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1828.2217436311
Atomization energy at 298.15 K (kcal/mol): -1838.87119887
Atomization enthalpy at 298.15 K (kcal/mol): -1849.540106888
Atomization free energy at 298.15 K (kcal/mol): -1700.6046107921