Molecule SMILES: CCC12COCCC1N2
Rotational constants A, B, C (GHz): 3.15084, 1.24027, 1.04558
Dipole moment mu (Debye): 1.7621
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1246.3386
Zero-point vibrational energy (Hartree): 0.196433
Internal energy at 0 K (Hartree): -404.337221
Internal energy at 298.15 K (Hartree): -404.328562
Enthalpy at 298.15 K (Hartree): -404.327618
Free energy at 298.15 K (Hartree): -404.370475
Heat capacity at 298.15 K (cal/mol K): 33.647
Atomization energy at 0 K (kcal/mol): -2044.3163904521
Atomization energy at 298.15 K (kcal/mol): -2058.435342952
Atomization enthalpy at 298.15 K (kcal/mol): -2070.883238985
Atomization free energy at 298.15 K (kcal/mol): -1895.564126984