Molecule SMILES: CC1C2N3CC1C23C
Rotational constants A, B, C (GHz): 4.15526, 1.78995, 1.64033
Dipole moment mu (Debye): 1.7774
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 891.3282
Zero-point vibrational energy (Hartree): 0.166026
Internal energy at 0 K (Hartree): -327.869864
Internal energy at 298.15 K (Hartree): -327.862418
Enthalpy at 298.15 K (Hartree): -327.861474
Free energy at 298.15 K (Hartree): -327.901054
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1791.912190364
Atomization energy at 298.15 K (kcal/mol): -1804.126653049
Atomization enthalpy at 298.15 K (kcal/mol): -1814.796188576
Atomization free energy at 298.15 K (kcal/mol): -1664.618852169