Molecule SMILES: CC12CN1C1=NCCC21
Rotational constants A, B, C (GHz): 3.61471, 1.44697, 1.21671
Dipole moment mu (Debye): 3.5429
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1072.3576
Zero-point vibrational energy (Hartree): 0.160731
Internal energy at 0 K (Hartree): -382.019302
Internal energy at 298.15 K (Hartree): -382.011686
Enthalpy at 298.15 K (Hartree): -382.010742
Free energy at 298.15 K (Hartree): -382.051011
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1833.233658014
Atomization energy at 298.15 K (kcal/mol): -1845.341444169
Atomization enthalpy at 298.15 K (kcal/mol): -1856.010352187
Atomization free energy at 298.15 K (kcal/mol): -1703.516252552