Molecule SMILES: O=C1CCC11COC=N1
Rotational constants A, B, C (GHz): 3.12264, 1.40962, 1.2588
Dipole moment mu (Debye): 2.554
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1027.9345
Zero-point vibrational energy (Hartree): 0.12491
Internal energy at 0 K (Hartree): -437.903942
Internal energy at 298.15 K (Hartree): -437.896355
Enthalpy at 298.15 K (Hartree): -437.895411
Free energy at 298.15 K (Hartree): -437.936562
Heat capacity at 298.15 K (cal/mol K): 28.098
Atomization energy at 0 K (kcal/mol): -1636.78192542
Atomization energy at 298.15 K (kcal/mol): -1646.2416235951
Atomization enthalpy at 298.15 K (kcal/mol): -1655.1315435981
Atomization free energy at 298.15 K (kcal/mol): -1527.4886828901