Molecule SMILES: CCN1C2C3OC3(C)C12
Rotational constants A, B, C (GHz): 3.1438, 1.25204, 1.11533
Dipole moment mu (Debye): 1.7977
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1190.8164
Zero-point vibrational energy (Hartree): 0.169273
Internal energy at 0 K (Hartree): -403.074101
Internal energy at 298.15 K (Hartree): -403.065311
Enthalpy at 298.15 K (Hartree): -403.064367
Free energy at 298.15 K (Hartree): -403.107656
Heat capacity at 298.15 K (cal/mol K): 33.468
Atomization energy at 0 K (kcal/mol): -1879.548842286
Atomization energy at 298.15 K (kcal/mol): -1891.8084856191
Atomization enthalpy at 298.15 K (kcal/mol): -1903.070389642
Atomization free energy at 298.15 K (kcal/mol): -1744.356420799