Molecule SMILES: CC12C3C1C1(C)CC3N21
Rotational constants A, B, C (GHz): 2.88996, 1.81016, 1.43257
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0952
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 997.7298
Zero-point vibrational energy (Hartree): 0.171246
Internal energy at 0 K (Hartree): -365.941366
Internal energy at 298.15 K (Hartree): -365.93367
Enthalpy at 298.15 K (Hartree): -365.932725
Free energy at 298.15 K (Hartree): -365.972894
Heat capacity at 298.15 K (cal/mol K): 31.411
Atomization energy at 0 K (kcal/mol): -1932.9322879341
Atomization energy at 298.15 K (kcal/mol): -1945.8790536221
Atomization enthalpy at 298.15 K (kcal/mol): -1957.140330136
Atomization free energy at 298.15 K (kcal/mol): -1796.7239293761