Molecule SMILES: CN1CC1C1C2CC1C2
Rotational constants A, B, C (GHz): 3.59835, 1.14421, 1.04419
Dipole moment mu (Debye): 1.2275
Isotropic polarizability alpha (Bohr^3): 86.47
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1251.4184
Zero-point vibrational energy (Hartree): 0.19551
Internal energy at 0 K (Hartree): -367.120632
Internal energy at 298.15 K (Hartree): -367.112465
Enthalpy at 298.15 K (Hartree): -367.111521
Free energy at 298.15 K (Hartree): -367.15356
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -2045.080696414
Atomization energy at 298.15 K (kcal/mol): -2059.509010851
Atomization enthalpy at 298.15 K (kcal/mol): -2071.956906884
Atomization free energy at 298.15 K (kcal/mol): -1896.379888684