Molecule SMILES: CC1NC2=NCCOC12
Rotational constants A, B, C (GHz): 2.90095, 1.60697, 1.24168
Dipole moment mu (Debye): 1.5025
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1052.1885
Zero-point vibrational energy (Hartree): 0.161376
Internal energy at 0 K (Hartree): -419.193508
Internal energy at 298.15 K (Hartree): -419.185571
Enthalpy at 298.15 K (Hartree): -419.184627
Free energy at 298.15 K (Hartree): -419.225868
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1805.873638105
Atomization energy at 298.15 K (kcal/mol): -1817.779366362
Atomization enthalpy at 298.15 K (kcal/mol): -1828.44827438
Atomization free energy at 298.15 K (kcal/mol): -1676.30871733