Molecule SMILES: CC1=C2CN3CC(C1)C23
Rotational constants A, B, C (GHz): 2.77845, 1.86838, 1.43499
Dipole moment mu (Debye): 1.4582
Isotropic polarizability alpha (Bohr^3): 85.33
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 982.0497
Zero-point vibrational energy (Hartree): 0.173
Internal energy at 0 K (Hartree): -365.946393
Internal energy at 298.15 K (Hartree): -365.93911
Enthalpy at 298.15 K (Hartree): -365.938166
Free energy at 298.15 K (Hartree): -365.977685
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1936.086775677
Atomization energy at 298.15 K (kcal/mol): -1949.2927025821
Atomization enthalpy at 298.15 K (kcal/mol): -1960.554606605
Atomization free energy at 298.15 K (kcal/mol): -1799.7303249951