Molecule SMILES: CC12C3C=C4CC1C4N23
Rotational constants A, B, C (GHz): 3.14762, 1.94826, 1.69569
Dipole moment mu (Debye): 2.2125
Isotropic polarizability alpha (Bohr^3): 80.79
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 877.0228
Zero-point vibrational energy (Hartree): 0.148915
Internal energy at 0 K (Hartree): -364.703478
Internal energy at 298.15 K (Hartree): -364.696817
Enthalpy at 298.15 K (Hartree): -364.695873
Free energy at 298.15 K (Hartree): -364.734003
Heat capacity at 298.15 K (cal/mol K): 28.022
Atomization energy at 0 K (kcal/mol): -1783.9980468561
Atomization energy at 298.15 K (kcal/mol): -1795.8171788711
Atomization enthalpy at 298.15 K (kcal/mol): -1805.893090884
Atomization free energy at 298.15 K (kcal/mol): -1660.531258543