Molecule SMILES: CC1(C)C2C3C1CN23
Rotational constants A, B, C (GHz): 3.63587, 2.14463, 1.84838
Dipole moment mu (Debye): 1.7976
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 816.4399
Zero-point vibrational energy (Hartree): 0.165871
Internal energy at 0 K (Hartree): -327.861876
Internal energy at 298.15 K (Hartree): -327.85469
Enthalpy at 298.15 K (Hartree): -327.853745
Free energy at 298.15 K (Hartree): -327.892587
Heat capacity at 298.15 K (cal/mol K): 29.075
Atomization energy at 0 K (kcal/mol): -1786.899648472
Atomization energy at 298.15 K (kcal/mol): -1799.2772634971
Atomization enthalpy at 298.15 K (kcal/mol): -1809.946171515
Atomization free energy at 298.15 K (kcal/mol): -1659.3057334661