Molecule SMILES: CC1=NCC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.74133, 1.22246, 1.07419
Dipole moment mu (Debye): 1.6416
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1180.0168
Zero-point vibrational energy (Hartree): 0.160659
Internal energy at 0 K (Hartree): -419.201922
Internal energy at 298.15 K (Hartree): -419.193605
Enthalpy at 298.15 K (Hartree): -419.192661
Free energy at 298.15 K (Hartree): -419.234872
Heat capacity at 298.15 K (cal/mol K): 31.554
Atomization energy at 0 K (kcal/mol): -1811.1534988311
Atomization energy at 298.15 K (kcal/mol): -1822.820773668
Atomization enthalpy at 298.15 K (kcal/mol): -1833.489681686
Atomization free energy at 298.15 K (kcal/mol): -1681.958808366