Molecule SMILES: COc1c(nco1)N
Rotational constants A, B, C (GHz): 3.37305, 1.97345, 1.3133
Dipole moment mu (Debye): 2.8232
Isotropic polarizability alpha (Bohr^3): 60.78
HOMO energy (Hartree): -0.1917
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 897.3822
Zero-point vibrational energy (Hartree): 0.107735
Internal energy at 0 K (Hartree): -415.86885
Internal energy at 298.15 K (Hartree): -415.861167
Enthalpy at 298.15 K (Hartree): -415.860223
Free energy at 298.15 K (Hartree): -415.901185
Heat capacity at 298.15 K (cal/mol K): 27.161
Atomization energy at 0 K (kcal/mol): -1370.005259196
Atomization energy at 298.15 K (kcal/mol): -1377.6263560011
Atomization enthalpy at 298.15 K (kcal/mol): -1385.3309115031
Atomization free energy at 298.15 K (kcal/mol): -1276.037668973