Molecule SMILES: CCOc1c([nH]cn1)N
Rotational constants A, B, C (GHz): 3.25321, 1.08136, 0.82346
Dipole moment mu (Debye): 1.5739
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1388.883
Zero-point vibrational energy (Hartree): 0.148532
Internal energy at 0 K (Hartree): -435.295377
Internal energy at 298.15 K (Hartree): -435.286027
Enthalpy at 298.15 K (Hartree): -435.285083
Free energy at 298.15 K (Hartree): -435.330422
Heat capacity at 298.15 K (cal/mol K): 33.266
Atomization energy at 0 K (kcal/mol): -1721.193181082
Atomization energy at 298.15 K (kcal/mol): -1731.323058869
Atomization enthalpy at 298.15 K (kcal/mol): -1741.398970882
Atomization free energy at 298.15 K (kcal/mol): -1599.6904959391