Molecule SMILES: CC1COC2=NCCN12
Rotational constants A, B, C (GHz): 2.88483, 1.66812, 1.2218
Dipole moment mu (Debye): 4.341
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1054.0086
Zero-point vibrational energy (Hartree): 0.162629
Internal energy at 0 K (Hartree): -419.231013
Internal energy at 298.15 K (Hartree): -419.223337
Enthalpy at 298.15 K (Hartree): -419.222393
Free energy at 298.15 K (Hartree): -419.263159
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1829.4083631501
Atomization energy at 298.15 K (kcal/mol): -1841.477871256
Atomization enthalpy at 298.15 K (kcal/mol): -1852.146779274
Atomization free energy at 298.15 K (kcal/mol): -1699.709155449