Molecule SMILES: COc1c(cc([nH]1)O)N
Rotational constants A, B, C (GHz): 2.64332, 1.28986, 0.91393
Dipole moment mu (Debye): 0.5938
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.1586
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1253.5503
Zero-point vibrational energy (Hartree): 0.135229
Internal energy at 0 K (Hartree): -455.150466
Internal energy at 298.15 K (Hartree): -455.140773
Enthalpy at 298.15 K (Hartree): -455.139829
Free energy at 298.15 K (Hartree): -455.184905
Heat capacity at 298.15 K (cal/mol K): 35.009
Atomization energy at 0 K (kcal/mol): -1642.5311628781
Atomization energy at 298.15 K (kcal/mol): -1651.557252334
Atomization enthalpy at 298.15 K (kcal/mol): -1661.040168342
Atomization free energy at 298.15 K (kcal/mol): -1527.385771414