Molecule SMILES: CCC1OC2CN(C)C12
Rotational constants A, B, C (GHz): 2.92495, 1.20104, 1.0009
Dipole moment mu (Debye): 1.9872
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 1307.5249
Zero-point vibrational energy (Hartree): 0.193521
Internal energy at 0 K (Hartree): -404.303007
Internal energy at 298.15 K (Hartree): -404.293788
Enthalpy at 298.15 K (Hartree): -404.292844
Free energy at 298.15 K (Hartree): -404.337102
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -2022.846797526
Atomization energy at 298.15 K (kcal/mol): -2036.614344986
Atomization enthalpy at 298.15 K (kcal/mol): -2049.062241019
Atomization free energy at 298.15 K (kcal/mol): -1874.6222691271