Molecule SMILES: CCOc1[nH]c(cn1)N
Rotational constants A, B, C (GHz): 6.19409, 0.81116, 0.72589
Dipole moment mu (Debye): 1.8168
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1560.5298
Zero-point vibrational energy (Hartree): 0.14849
Internal energy at 0 K (Hartree): -435.300406
Internal energy at 298.15 K (Hartree): -435.29107
Enthalpy at 298.15 K (Hartree): -435.290126
Free energy at 298.15 K (Hartree): -435.335167
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -1724.3489238431
Atomization energy at 298.15 K (kcal/mol): -1734.487586756
Atomization enthalpy at 298.15 K (kcal/mol): -1744.563498769
Atomization free energy at 298.15 K (kcal/mol): -1602.668026144