Molecule SMILES: CCOc1c[nH]c(n1)N
Rotational constants A, B, C (GHz): 4.50955, 0.89317, 0.75367
Dipole moment mu (Debye): 2.6756
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1501.184
Zero-point vibrational energy (Hartree): 0.148278
Internal energy at 0 K (Hartree): -435.302167
Internal energy at 298.15 K (Hartree): -435.292837
Enthalpy at 298.15 K (Hartree): -435.291893
Free energy at 298.15 K (Hartree): -435.336927
Heat capacity at 298.15 K (cal/mol K): 33.8
Atomization energy at 0 K (kcal/mol): -1725.453967192
Atomization energy at 298.15 K (kcal/mol): -1735.5963951591
Atomization enthalpy at 298.15 K (kcal/mol): -1745.672307172
Atomization free energy at 298.15 K (kcal/mol): -1603.772441984