Molecule SMILES: CC1(C)C2C3CC1CN23
Rotational constants A, B, C (GHz): 2.66628, 1.80717, 1.58811
Dipole moment mu (Debye): 1.6893
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 985.2372
Zero-point vibrational energy (Hartree): 0.197025
Internal energy at 0 K (Hartree): -367.21516
Internal energy at 298.15 K (Hartree): -367.207473
Enthalpy at 298.15 K (Hartree): -367.206529
Free energy at 298.15 K (Hartree): -367.246624
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -2104.3978671661
Atomization energy at 298.15 K (kcal/mol): -2119.1273859231
Atomization enthalpy at 298.15 K (kcal/mol): -2131.575281956
Atomization free energy at 298.15 K (kcal/mol): -1954.7783862601