Molecule SMILES: C1C2C1C1(CC21)N1CC1
Rotational constants A, B, C (GHz): 3.79465, 1.33031, 1.19481
Dipole moment mu (Debye): 1.2618
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.1918
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1105.5644
Zero-point vibrational energy (Hartree): 0.17128
Internal energy at 0 K (Hartree): -365.900249
Internal energy at 298.15 K (Hartree): -365.892626
Enthalpy at 298.15 K (Hartree): -365.891681
Free energy at 298.15 K (Hartree): -365.932182
Heat capacity at 298.15 K (cal/mol K): 31.273
Atomization energy at 0 K (kcal/mol): -1907.131000381
Atomization energy at 298.15 K (kcal/mol): -1920.1235742261
Atomization enthalpy at 298.15 K (kcal/mol): -1931.38485074
Atomization free energy at 298.15 K (kcal/mol): -1771.1767829681