Molecule SMILES: COCCn1ncnn1
Rotational constants A, B, C (GHz): 6.03343, 0.72675, 0.69892
Dipole moment mu (Debye): 3.0254
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1605.6236
Zero-point vibrational energy (Hartree): 0.136811
Internal energy at 0 K (Hartree): -451.296152
Internal energy at 298.15 K (Hartree): -451.287457
Enthalpy at 298.15 K (Hartree): -451.286513
Free energy at 298.15 K (Hartree): -451.331372
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1573.075329213
Atomization energy at 298.15 K (kcal/mol): -1582.7270451421
Atomization enthalpy at 298.15 K (kcal/mol): -1592.2099611501
Atomization free energy at 298.15 K (kcal/mol): -1458.0598321121