Molecule SMILES: CN1CC1C1CN1
Rotational constants A, B, C (GHz): 5.56193, 1.7792, 1.5206
Dipole moment mu (Debye): 0.5503
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 841.684
Zero-point vibrational energy (Hartree): 0.148878
Internal energy at 0 K (Hartree): -305.831164
Internal energy at 298.15 K (Hartree): -305.823903
Enthalpy at 298.15 K (Hartree): -305.822959
Free energy at 298.15 K (Hartree): -305.862694
Heat capacity at 298.15 K (cal/mol K): 26.578
Atomization energy at 0 K (kcal/mol): -1522.871471668
Atomization energy at 298.15 K (kcal/mol): -1533.423663012
Atomization enthalpy at 298.15 K (kcal/mol): -1542.907834038
Atomization free energy at 298.15 K (kcal/mol): -1411.295978905