Molecule SMILES: C1CC11C=C2CN3C2C13
Rotational constants A, B, C (GHz): 4.04405, 1.48291, 1.36484
Dipole moment mu (Debye): 1.199
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2035
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 986.8076
Zero-point vibrational energy (Hartree): 0.148565
Internal energy at 0 K (Hartree): -364.671369
Internal energy at 298.15 K (Hartree): -364.664553
Enthalpy at 298.15 K (Hartree): -364.663609
Free energy at 298.15 K (Hartree): -364.702235
Heat capacity at 298.15 K (cal/mol K): 28.536
Atomization energy at 0 K (kcal/mol): -1763.8493603751
Atomization energy at 298.15 K (kcal/mol): -1775.5712284951
Atomization enthalpy at 298.15 K (kcal/mol): -1785.647140508
Atomization free energy at 298.15 K (kcal/mol): -1640.5965526311