Molecule SMILES: CC12C3C4CC=C1C4N23
Rotational constants A, B, C (GHz): 3.42154, 1.83467, 1.53909
Dipole moment mu (Debye): 1.9497
Isotropic polarizability alpha (Bohr^3): 81.11
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 913.8575
Zero-point vibrational energy (Hartree): 0.148257
Internal energy at 0 K (Hartree): -364.684996
Internal energy at 298.15 K (Hartree): -364.678158
Enthalpy at 298.15 K (Hartree): -364.677214
Free energy at 298.15 K (Hartree): -364.715686
Heat capacity at 298.15 K (cal/mol K): 28.476
Atomization energy at 0 K (kcal/mol): -1772.4004255181
Atomization energy at 298.15 K (kcal/mol): -1784.1084884401
Atomization enthalpy at 298.15 K (kcal/mol): -1794.184400453
Atomization free energy at 298.15 K (kcal/mol): -1649.0371761901