Molecule SMILES: C1CC(C1)CCN2CC2
Rotational constants A, B, C (GHz): 5.00893, 0.64415, 0.62722
Dipole moment mu (Debye): 0.999
Isotropic polarizability alpha (Bohr^3): 90.7
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1891.1785
Zero-point vibrational energy (Hartree): 0.217924
Internal energy at 0 K (Hartree): -368.371308
Internal energy at 298.15 K (Hartree): -368.361788
Enthalpy at 298.15 K (Hartree): -368.360844
Free energy at 298.15 K (Hartree): -368.406863
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -2202.039522584
Atomization energy at 298.15 K (kcal/mol): -2217.395922832
Atomization enthalpy at 298.15 K (kcal/mol): -2231.029810875
Atomization free energy at 298.15 K (kcal/mol): -2041.616219225