Molecule SMILES: C1OC11CN2CCC12
Rotational constants A, B, C (GHz): 4.38093, 1.80355, 1.56309
Dipole moment mu (Debye): 2.4682
Isotropic polarizability alpha (Bohr^3): 67.41
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 851.5826
Zero-point vibrational energy (Hartree): 0.142931
Internal energy at 0 K (Hartree): -363.787585
Internal energy at 298.15 K (Hartree): -363.780863
Enthalpy at 298.15 K (Hartree): -363.779918
Free energy at 298.15 K (Hartree): -363.818632
Heat capacity at 298.15 K (cal/mol K): 26.13
Atomization energy at 0 K (kcal/mol): -1603.948144504
Atomization energy at 298.15 K (kcal/mol): -1614.839190708
Atomization enthalpy at 298.15 K (kcal/mol): -1624.322106716
Atomization free energy at 298.15 K (kcal/mol): -1489.680010622