Molecule SMILES: OCC12CC(C1)OC=N2
Rotational constants A, B, C (GHz): 3.33235, 1.43965, 1.24266
Dipole moment mu (Debye): 2.4249
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1033.2645
Zero-point vibrational energy (Hartree): 0.149798
Internal energy at 0 K (Hartree): -439.07797
Internal energy at 298.15 K (Hartree): -439.07063
Enthalpy at 298.15 K (Hartree): -439.069686
Free energy at 298.15 K (Hartree): -439.109627
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1745.6434417581
Atomization energy at 298.15 K (kcal/mol): -1757.0352401441
Atomization enthalpy at 298.15 K (kcal/mol): -1767.111152157
Atomization free energy at 298.15 K (kcal/mol): -1622.374946289