Molecule SMILES: CC12OC34CCN(C13)C24
Rotational constants A, B, C (GHz): 3.95971, 1.64531, 1.37548
Dipole moment mu (Debye): 0.7183
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 963.3953
Zero-point vibrational energy (Hartree): 0.147914
Internal energy at 0 K (Hartree): -401.819788
Internal energy at 298.15 K (Hartree): -401.812813
Enthalpy at 298.15 K (Hartree): -401.811869
Free energy at 298.15 K (Hartree): -401.850652
Heat capacity at 298.15 K (cal/mol K): 28.886
Atomization energy at 0 K (kcal/mol): -1720.3077658831
Atomization energy at 298.15 K (kcal/mol): -1731.929232563
Atomization enthalpy at 298.15 K (kcal/mol): -1742.005144576
Atomization free energy at 298.15 K (kcal/mol): -1596.7976794491