Molecule SMILES: CC1C2N1CCC21CN1
Rotational constants A, B, C (GHz): 2.93526, 1.34077, 1.08254
Dipole moment mu (Debye): 1.723
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1199.594
Zero-point vibrational energy (Hartree): 0.184421
Internal energy at 0 K (Hartree): -383.232771
Internal energy at 298.15 K (Hartree): -383.224551
Enthalpy at 298.15 K (Hartree): -383.223607
Free energy at 298.15 K (Hartree): -383.265255
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1966.844756821
Atomization energy at 298.15 K (kcal/mol): -1980.3506330281
Atomization enthalpy at 298.15 K (kcal/mol): -1992.205533056
Atomization free energy at 298.15 K (kcal/mol): -1824.2427090621