Molecule SMILES: CC1CC2C3N2CC3=C1
Rotational constants A, B, C (GHz): 3.68841, 1.42235, 1.20822
Dipole moment mu (Debye): 1.5833
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1085.7455
Zero-point vibrational energy (Hartree): 0.172535
Internal energy at 0 K (Hartree): -365.929804
Internal energy at 298.15 K (Hartree): -365.922352
Enthalpy at 298.15 K (Hartree): -365.921407
Free energy at 298.15 K (Hartree): -365.961197
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -1925.677028876
Atomization energy at 298.15 K (kcal/mol): -1938.7769067601
Atomization enthalpy at 298.15 K (kcal/mol): -1950.038183274
Atomization free energy at 298.15 K (kcal/mol): -1789.3839566031