Molecule SMILES: CC1CC11CC2CN2C1
Rotational constants A, B, C (GHz): 2.98222, 1.33877, 1.20952
Dipole moment mu (Debye): 1.6304
Isotropic polarizability alpha (Bohr^3): 85.16
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1153.2796
Zero-point vibrational energy (Hartree): 0.195713
Internal energy at 0 K (Hartree): -367.186865
Internal energy at 298.15 K (Hartree): -367.178572
Enthalpy at 298.15 K (Hartree): -367.177627
Free energy at 298.15 K (Hartree): -367.219426
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -2086.6425000111
Atomization energy at 298.15 K (kcal/mol): -2100.9917483141
Atomization enthalpy at 298.15 K (kcal/mol): -2113.439016838
Atomization free energy at 298.15 K (kcal/mol): -1937.7113964781