Molecule SMILES: CC12C3N1C1C=C3CC21
Rotational constants A, B, C (GHz): 3.42096, 1.91876, 1.72988
Dipole moment mu (Debye): 2.259
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0833
HOMO-LUMO gap (Hartree): 0.1188
Electronic spatial extent r2 (Bohr^2): 862.5102
Zero-point vibrational energy (Hartree): 0.148324
Internal energy at 0 K (Hartree): -364.655532
Internal energy at 298.15 K (Hartree): -364.648866
Enthalpy at 298.15 K (Hartree): -364.647921
Free energy at 298.15 K (Hartree): -364.685972
Heat capacity at 298.15 K (cal/mol K): 28.232
Atomization energy at 0 K (kcal/mol): -1753.911500342
Atomization energy at 298.15 K (kcal/mol): -1765.727494812
Atomization enthalpy at 298.15 K (kcal/mol): -1775.802779316
Atomization free energy at 298.15 K (kcal/mol): -1630.391373764