Molecule SMILES: Cc1c(c(no1)N)OC
Rotational constants A, B, C (GHz): 2.03496, 1.80023, 1.01421
Dipole moment mu (Debye): 2.9276
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 1163.1559
Zero-point vibrational energy (Hartree): 0.135071
Internal energy at 0 K (Hartree): -455.131879
Internal energy at 298.15 K (Hartree): -455.122601
Enthalpy at 298.15 K (Hartree): -455.121657
Free energy at 298.15 K (Hartree): -455.166015
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1630.8676530951
Atomization energy at 298.15 K (kcal/mol): -1640.154158786
Atomization enthalpy at 298.15 K (kcal/mol): -1649.6370747941
Atomization free energy at 298.15 K (kcal/mol): -1515.5321264041