Molecule SMILES: CC1(CCO)COC1=N
Rotational constants A, B, C (GHz): 2.54351, 1.05088, 0.96248
Dipole moment mu (Debye): 2.1905
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1333.3138
Zero-point vibrational energy (Hartree): 0.16994
Internal energy at 0 K (Hartree): -440.281041
Internal energy at 298.15 K (Hartree): -440.271273
Enthalpy at 298.15 K (Hartree): -440.270329
Free energy at 298.15 K (Hartree): -440.315959
Heat capacity at 298.15 K (cal/mol K): 35.477
Atomization energy at 0 K (kcal/mol): -1872.7297019831
Atomization energy at 298.15 K (kcal/mol): -1884.375014005
Atomization enthalpy at 298.15 K (kcal/mol): -1895.6369180281
Atomization free energy at 298.15 K (kcal/mol): -1738.1365515911