Molecule SMILES: Cc1cc2cn[nH]c2o1
Rotational constants A, B, C (GHz): 5.34017, 1.27075, 1.03309
Dipole moment mu (Debye): 2.3722
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1100.9497
Zero-point vibrational energy (Hartree): 0.115327
Internal energy at 0 K (Hartree): -416.832827
Internal energy at 298.15 K (Hartree): -416.825702
Enthalpy at 298.15 K (Hartree): -416.824757
Free energy at 298.15 K (Hartree): -416.864263
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1580.228304304
Atomization energy at 298.15 K (kcal/mol): -1589.089358893
Atomization enthalpy at 298.15 K (kcal/mol): -1597.385655382
Atomization free energy at 298.15 K (kcal/mol): -1476.8254887571