Molecule SMILES: CC1CN1C1CCC1
Rotational constants A, B, C (GHz): 4.19041, 1.34072, 1.13448
Dipole moment mu (Debye): 1.1583
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1130.4494
Zero-point vibrational energy (Hartree): 0.188948
Internal energy at 0 K (Hartree): -329.087332
Internal energy at 298.15 K (Hartree): -329.078982
Enthalpy at 298.15 K (Hartree): -329.078038
Free energy at 298.15 K (Hartree): -329.12041
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1928.032697662
Atomization energy at 298.15 K (kcal/mol): -1941.456997699
Atomization enthalpy at 298.15 K (kcal/mol): -1953.312525236
Atomization free energy at 298.15 K (kcal/mol): -1788.553134687