Molecule SMILES: CCOc1nc(on1)N
Rotational constants A, B, C (GHz): 6.72756, 0.83414, 0.7494
Dipole moment mu (Debye): 1.6821
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1485.2332
Zero-point vibrational energy (Hartree): 0.124545
Internal energy at 0 K (Hartree): -471.21526
Internal energy at 298.15 K (Hartree): -471.206646
Enthalpy at 298.15 K (Hartree): -471.205702
Free energy at 298.15 K (Hartree): -471.249
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1534.5858096801
Atomization energy at 298.15 K (kcal/mol): -1543.399801094
Atomization enthalpy at 298.15 K (kcal/mol): -1552.289721097
Atomization free energy at 298.15 K (kcal/mol): -1425.3791633921