Molecule SMILES: CN1CC1C1(C)CN1C
Rotational constants A, B, C (GHz): 2.49112, 1.19919, 1.13974
Dipole moment mu (Debye): 0.5092
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1269.6144
Zero-point vibrational energy (Hartree): 0.204151
Internal energy at 0 K (Hartree): -384.401311
Internal energy at 298.15 K (Hartree): -384.391341
Enthalpy at 298.15 K (Hartree): -384.390397
Free energy at 298.15 K (Hartree): -384.436011
Heat capacity at 298.15 K (cal/mol K): 37.881
Atomization energy at 0 K (kcal/mol): -2072.2625037671
Atomization energy at 298.15 K (kcal/mol): -2086.4473447121
Atomization enthalpy at 298.15 K (kcal/mol): -2099.48823675
Atomization free energy at 298.15 K (kcal/mol): -1917.68005418