Molecule SMILES: CC1(C)CC1(C)N1CC1
Rotational constants A, B, C (GHz): 2.6657, 1.24276, 1.08289
Dipole moment mu (Debye): 1.0842
Isotropic polarizability alpha (Bohr^3): 90.81
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1287.0591
Zero-point vibrational energy (Hartree): 0.21506
Internal energy at 0 K (Hartree): -368.373655
Internal energy at 298.15 K (Hartree): -368.363328
Enthalpy at 298.15 K (Hartree): -368.362384
Free energy at 298.15 K (Hartree): -368.408486
Heat capacity at 298.15 K (cal/mol K): 39.509
Atomization energy at 0 K (kcal/mol): -2203.512286207
Atomization energy at 298.15 K (kcal/mol): -2218.3622866921
Atomization enthalpy at 298.15 K (kcal/mol): -2231.996174735
Atomization free energy at 298.15 K (kcal/mol): -2042.6346663321