Molecule SMILES: Cc1cnccc1OC
Rotational constants A, B, C (GHz): 2.55313, 1.55737, 0.97917
Dipole moment mu (Debye): 3.2803
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1192.1549
Zero-point vibrational energy (Hartree): 0.148944
Internal energy at 0 K (Hartree): -402.00967
Internal energy at 298.15 K (Hartree): -402.001285
Enthalpy at 298.15 K (Hartree): -402.000341
Free energy at 298.15 K (Hartree): -402.042689
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1839.4604298211
Atomization energy at 298.15 K (kcal/mol): -1850.197108811
Atomization enthalpy at 298.15 K (kcal/mol): -1860.273020824
Atomization free energy at 298.15 K (kcal/mol): -1717.3026252821