Molecule SMILES: O=C1COCCC2CN12
Rotational constants A, B, C (GHz): 2.24186, 1.95349, 1.1926
Dipole moment mu (Debye): 3.968
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1038.3216
Zero-point vibrational energy (Hartree): 0.149571
Internal energy at 0 K (Hartree): -439.08408
Internal energy at 298.15 K (Hartree): -439.076479
Enthalpy at 298.15 K (Hartree): -439.075535
Free energy at 298.15 K (Hartree): -439.116164
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1749.477521748
Atomization energy at 298.15 K (kcal/mol): -1760.7055402851
Atomization enthalpy at 298.15 K (kcal/mol): -1770.781452298
Atomization free energy at 298.15 K (kcal/mol): -1626.4769726221