Molecule SMILES: CCC1(CC1)N1CC1C
Rotational constants A, B, C (GHz): 2.3894, 1.19724, 1.09488
Dipole moment mu (Debye): 1.274
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1316.3522
Zero-point vibrational energy (Hartree): 0.215978
Internal energy at 0 K (Hartree): -368.366774
Internal energy at 298.15 K (Hartree): -368.356669
Enthalpy at 298.15 K (Hartree): -368.355725
Free energy at 298.15 K (Hartree): -368.401981
Heat capacity at 298.15 K (cal/mol K): 38.567
Atomization energy at 0 K (kcal/mol): -2199.1943967781
Atomization energy at 298.15 K (kcal/mol): -2214.1837042611
Atomization enthalpy at 298.15 K (kcal/mol): -2227.817592304
Atomization free energy at 298.15 K (kcal/mol): -2038.552720287