Molecule SMILES: CCC12NC1C1(C)OC21
Rotational constants A, B, C (GHz): 3.65035, 1.10947, 1.07029
Dipole moment mu (Debye): 3.3791
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): 0.0636
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1254.6399
Zero-point vibrational energy (Hartree): 0.168692
Internal energy at 0 K (Hartree): -403.05935
Internal energy at 298.15 K (Hartree): -403.050399
Enthalpy at 298.15 K (Hartree): -403.049455
Free energy at 298.15 K (Hartree): -403.092786
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1870.292457027
Atomization energy at 298.15 K (kcal/mol): -1882.4510714111
Atomization enthalpy at 298.15 K (kcal/mol): -1893.712975434
Atomization free energy at 298.15 K (kcal/mol): -1735.025361969